2-[2-(3-carboxyphenyl)ethyl]benzoic acid

C16H14O4 — CID 22404884

IUPAC2-[2-(3-carboxyphenyl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H14O4/c17-15(18)13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16(19)20/h1-7,10H,8-9H2,(H,17,18)(H,19,20)
InChIKeyILOHWTWNQVHQSI-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-(3-carboxyphenyl)ethyl]benzoic acid

2-[2-(3-carboxyphenyl)ethyl]benzoic acid (PubChem CID 22404884) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[2-(3-carboxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-carboxyphenyl)ethyl]benzoic acid
PubChem CID22404884
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2-[2-(3-carboxyphenyl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H14O4/c17-15(18)13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16(19)20/h1-7,10H,8-9H2,(H,17,18)(H,19,20)
InChIKeyILOHWTWNQVHQSI-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
2-[2-(4-bromophenyl)ethyl]benzoic acid
CID 11449587
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-[2-[3-[methyl-(2-phenylacetyl)amino]phenyl]ethyl]benzoic acid
CID 57069223
2-oxo-2-[2-(2-phenylethyl)phenyl]acetic acid
CID 19024124
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-carboxyphenyl)ethyl]benzoic acid?
The IUPAC name of 2-[2-(3-carboxyphenyl)ethyl]benzoic acid (CID 22404884) is 2-[2-(3-carboxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-carboxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(3-carboxyphenyl)ethyl]benzoic acid is O=C(O)c1cccc(CCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(3-carboxyphenyl)ethyl]benzoic acid?
The InChIKey is ILOHWTWNQVHQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-15(18)13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16(19)20/h1-7,10H,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(3-carboxyphenyl)ethyl]benzoic acid?
2-[2-(3-carboxyphenyl)ethyl]benzoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-carboxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 22404884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).