2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid

C16H13ClN2O2 — CID 3046609

IUPAC2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C16H13ClN2O2/c1-9(16(20)21)11-4-7-13-14(8-11)19-15(18-13)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyJSIUXPJCVWKQPH-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.07
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid

2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid (PubChem CID 3046609) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid
PubChem CID3046609
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C16H13ClN2O2/c1-9(16(20)21)11-4-7-13-14(8-11)19-15(18-13)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyJSIUXPJCVWKQPH-UHFFFAOYSA-N
XLogP4.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-chlorophenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 11394800
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetic acid
CID 45408654
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
6-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chlorophenyl)-1H-benzimidazole
CID 135280717
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
4-(6-chloro-1H-benzimidazol-2-yl)-N-ethylbenzamide
CID 100579654
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
4-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 100580774
[(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea
CID 71594369

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid (CID 3046609) is 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid is CC(C(=O)O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid?
The InChIKey is JSIUXPJCVWKQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-9(16(20)21)11-4-7-13-14(8-11)19-15(18-13)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid?
2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid has a molecular weight of 300.75 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 3046609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).