4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid

C28H22O4 — CID 139678861

IUPAC4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid
SMILESO=C(O)c1ccc(C(Cc2ccccc2)(c2ccccc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H22O4/c29-26(30)21-11-15-24(16-12-21)28(23-9-5-2-6-10-23,19-20-7-3-1-4-8-20)25-17-13-22(14-18-25)27(31)32/h1-18H,19H2,(H,29,30)(H,31,32)
InChIKeyJXFCNVSCMKHFDW-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.66
Rot. Bonds7

About 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid

4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid (PubChem CID 139678861) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid
PubChem CID139678861
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid
SMILESO=C(O)c1ccc(C(Cc2ccccc2)(c2ccccc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H22O4/c29-26(30)21-11-15-24(16-12-21)28(23-9-5-2-6-10-23,19-20-7-3-1-4-8-20)25-17-13-22(14-18-25)27(31)32/h1-18H,19H2,(H,29,30)(H,31,32)
InChIKeyJXFCNVSCMKHFDW-UHFFFAOYSA-N
XLogP5.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2,2,2-triphenylethyl)benzene
CID 3555789
4-[dichloro(phenyl)methyl]benzoic acid
CID 57006403
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
ethylbenzene;4-hydroxybenzoic acid
CID 67658801
4-[(4-tritylphenyl)methoxymethyl]benzoic acid
CID 174525236
4-[[3-[2-(4-carboxyphenyl)-2-phenylpropyl]phenyl]methyl]benzoic acid
CID 129294829
benzoic acid;phenylmethanol
CID 175191007
terephthalic acid
CID 160582437
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
2,2,3-triphenylpropanethioic S-acid
CID 154321900
bis(4-tritylbenzoic acid);1,4-xylene
CID 139197830
2,3-diphenylpropane-1,1,1,2-tetracarboxylic acid
CID 18003943

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid (CID 139678861) is 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid is O=C(O)c1ccc(C(Cc2ccccc2)(c2ccccc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid?
The InChIKey is JXFCNVSCMKHFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c29-26(30)21-11-15-24(16-12-21)28(23-9-5-2-6-10-23,19-20-7-3-1-4-8-20)25-17-13-22(14-18-25)27(31)32/h1-18H,19H2,(H,29,30)(H,31,32).
What are the key properties of 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid?
4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid has a molecular weight of 422.48 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid is sourced from PubChem (CID 139678861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).