2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid

C28H20N4O6 — CID 162148176

IUPAC2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1
InChIInChI=1S/2C14H10N2O3/c2*17-10-4-1-8(2-5-10)13-15-11-6-3-9(14(18)19)7-12(11)16-13/h2*1-7,17H,(H,15,16)(H,18,19)
InChIKeyZKVOQSBYPWZRQI-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.27
Rot. Bonds4

About 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid

2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 162148176) has the molecular formula C28H20N4O6 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID162148176
Molecular FormulaC28H20N4O6
Molecular Weight508.49 g/mol
Exact Mass508.14
IUPAC Name2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1
InChIInChI=1S/2C14H10N2O3/c2*17-10-4-1-8(2-5-10)13-15-11-6-3-9(14(18)19)7-12(11)16-13/h2*1-7,17H,(H,15,16)(H,18,19)
InChIKeyZKVOQSBYPWZRQI-UHFFFAOYSA-N
XLogP5.27
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
2-hydroxy-1-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]ethanone
CID 157105688
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid (CID 162148176) is 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is ZKVOQSBYPWZRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10N2O3/c2*17-10-4-1-8(2-5-10)13-15-11-6-3-9(14(18)19)7-12(11)16-13/h2*1-7,17H,(H,15,16)(H,18,19).
What are the key properties of 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid?
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 508.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162148176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).