2-(2-carboxy-1-phenylethyl)benzoic acid

C16H14O4 — CID 67733190

IUPAC2-(2-carboxy-1-phenylethyl)benzoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C16H14O4/c17-15(18)10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(19)20/h1-9,14H,10H2,(H,17,18)(H,19,20)
InChIKeyYCMNVVZCNHSTGR-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.99
Rot. Bonds5

About 2-(2-carboxy-1-phenylethyl)benzoic acid

2-(2-carboxy-1-phenylethyl)benzoic acid (PubChem CID 67733190) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-(2-carboxy-1-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-1-phenylethyl)benzoic acid
PubChem CID67733190
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2-(2-carboxy-1-phenylethyl)benzoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C16H14O4/c17-15(18)10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(19)20/h1-9,14H,10H2,(H,17,18)(H,19,20)
InChIKeyYCMNVVZCNHSTGR-UHFFFAOYSA-N
XLogP2.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-phenylbutyl)benzoic acid
CID 118163861
2-(2-carboxyphenyl)butanedioic acid
CID 121217336
2-[iodo(phenyl)methyl]benzoic acid
CID 70463715
2-[(S)-bromo(phenyl)methyl]benzoic acid
CID 99639138
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900
2-[3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 11732250
2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid
CID 67612586
methanediol;phthalic acid
CID 70525231
2-phenylbutanedioic acid
CID 161009404
phthalic acid;hydrobromide
CID 71236392
2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
CID 115027921
europium;tris(2-phenylbutanedioic acid)
CID 156846982

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-1-phenylethyl)benzoic acid?
The IUPAC name of 2-(2-carboxy-1-phenylethyl)benzoic acid (CID 67733190) is 2-(2-carboxy-1-phenylethyl)benzoic acid.
What is the SMILES notation for 2-(2-carboxy-1-phenylethyl)benzoic acid?
The canonical SMILES for 2-(2-carboxy-1-phenylethyl)benzoic acid is O=C(O)CC(c1ccccc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxy-1-phenylethyl)benzoic acid?
The InChIKey is YCMNVVZCNHSTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-15(18)10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(19)20/h1-9,14H,10H2,(H,17,18)(H,19,20).
What are the key properties of 2-(2-carboxy-1-phenylethyl)benzoic acid?
2-(2-carboxy-1-phenylethyl)benzoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-1-phenylethyl)benzoic acid is sourced from PubChem (CID 67733190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).