4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid

C18H14N2O3 — CID 151052010

IUPAC4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1cccc2[nH]c(C(=O)C=Cc3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C18H14N2O3/c1-11-3-2-4-14-16(11)20-17(19-14)15(21)10-7-12-5-8-13(9-6-12)18(22)23/h2-10H,1H3,(H,19,20)(H,22,23)
InChIKeyMEIBSVLZLQBLLM-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.47
Rot. Bonds4

About 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid

4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 151052010) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID151052010
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1cccc2[nH]c(C(=O)C=Cc3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C18H14N2O3/c1-11-3-2-4-14-16(11)20-17(19-14)15(21)10-7-12-5-8-13(9-6-12)18(22)23/h2-10H,1H3,(H,19,20)(H,22,23)
InChIKeyMEIBSVLZLQBLLM-UHFFFAOYSA-N
XLogP3.47
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide
CID 156700158
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid
CID 14605650
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
butanedioic acid;2,4-dimethyl-1H-benzimidazole
CID 159349051
4-[3-(1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzamide
CID 174993787
4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 7212866
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
(E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 163988827
2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde
CID 76845899
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid (CID 151052010) is 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid is Cc1cccc2[nH]c(C(=O)C=Cc3ccc(C(=O)O)cc3)nc12.
What is the InChIKey of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is MEIBSVLZLQBLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-11-3-2-4-14-16(11)20-17(19-14)15(21)10-7-12-5-8-13(9-6-12)18(22)23/h2-10H,1H3,(H,19,20)(H,22,23).
What are the key properties of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid?
4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 151052010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).