2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid

C20H13ClO4 — CID 90412939

IUPAC2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cl)cc1-c1ccccc1C(=O)O
InChIInChI=1S/C20H13ClO4/c21-12-9-10-15(13-5-1-3-7-16(13)19(22)23)18(11-12)14-6-2-4-8-17(14)20(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKeyBQMRQZGJUPMTJS-UHFFFAOYSA-N
MW352.77 g/mol
LogP5.07
Rot. Bonds4

About 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid

2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid (PubChem CID 90412939) has the molecular formula C20H13ClO4 and a molecular weight of 352.77 g/mol. Its IUPAC name is 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid
PubChem CID90412939
Molecular FormulaC20H13ClO4
Molecular Weight352.77 g/mol
Exact Mass352.05
IUPAC Name2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cl)cc1-c1ccccc1C(=O)O
InChIInChI=1S/C20H13ClO4/c21-12-9-10-15(13-5-1-3-7-16(13)19(22)23)18(11-12)14-6-2-4-8-17(14)20(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKeyBQMRQZGJUPMTJS-UHFFFAOYSA-N
XLogP5.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.77
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-carboxyphenyl)-5-chlorobenzoic acid;dihydrochloride
CID 67933497
2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 154122846
4-chloro-2-phenylbenzoic acid
CID 11424784
6-chloro-9-oxofluorene-1-carboxylic acid
CID 18725229
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
5-chloro-2-(2,5-dichlorophenyl)benzoic acid
CID 39233778
2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid
CID 71053481
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214
1,4-dichlorobenzene;phthalic acid
CID 146444395
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid?
The IUPAC name of 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid (CID 90412939) is 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid?
The canonical SMILES for 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(Cl)cc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid?
The InChIKey is BQMRQZGJUPMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClO4/c21-12-9-10-15(13-5-1-3-7-16(13)19(22)23)18(11-12)14-6-2-4-8-17(14)20(24)25/h1-11H,(H,22,23)(H,24,25).
What are the key properties of 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid?
2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid has a molecular weight of 352.77 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid is sourced from PubChem (CID 90412939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).