Metabolite Diphenylmethoxyacetic acid

Name
Diphenylmethoxyacetic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
5EX98UAT82
CAS number
Not Available
Weight
Average: 242.2699
Monoisotopic: 242.094294314
Chemical Formula
C15H14O3
InChI Key
KWGQOJWITMQEOT-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O3/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
IUPAC Name
2-(diphenylmethoxy)acetic acid
SMILES
OC(=O)COC(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-1900000000-2f8b442e9683e838f900
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0910000000-61d1436d84ff4387de67
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-c7f94dc9e45a96261a3a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-cab5d3b4b1151992eb9f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9800000000-18cb3cfa4343dab6605b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9300000000-1568306bbccc53162d7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9700000000-63ac4f52edc3cea853eb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.7262
predicted
DeepCCS 1.0 (2019)
[M+H]+153.08418
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.17732
predicted
DeepCCS 1.0 (2019)
ChemSpider
519424
ZINC
ZINC000000378097
Predicted Properties
PropertyValueSource
Water Solubility0.0648 mg/mLALOGPS
logP2.29ALOGPS
logP3.11Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.05Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity67.99 m3·mol-1Chemaxon
Polarizability25.54 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon