(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid

C19H18N2O2 — CID 59031318

IUPAC(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(C)c(-c2ccc3nc[nH]c3c2)cc1C)C(=O)O
InChIInChI=1S/C19H18N2O2/c1-11-8-16(12(2)6-15(11)7-13(3)19(22)23)14-4-5-17-18(9-14)21-10-20-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b13-7+
InChIKeyFQTIFSBEUFEVOU-NTUHNPAUSA-N
MW306.37 g/mol
LogP4.33
Rot. Bonds3

About (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid (PubChem CID 59031318) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
PubChem CID59031318
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(C)c(-c2ccc3nc[nH]c3c2)cc1C)C(=O)O
InChIInChI=1S/C19H18N2O2/c1-11-8-16(12(2)6-15(11)7-13(3)19(22)23)14-4-5-17-18(9-14)21-10-20-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b13-7+
InChIKeyFQTIFSBEUFEVOU-NTUHNPAUSA-N
XLogP4.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2,3-dimethyl-1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031701
[2-(3H-benzimidazol-5-yl)phenyl]-phenylmethanone
CID 90027627
2-(3H-benzimidazol-5-yl)phenol
CID 162260962
6-methyl-5-phenyl-1H-benzimidazole
CID 20784905
2-(3H-benzimidazol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 82373683
5-(3H-benzimidazol-5-yl)-2,3-dimethylbenzamide
CID 175533008
(E)-2-methyl-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid
CID 55255310
2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82500263
N-(3H-benzimidazol-5-yl)-N-methylacetamide
CID 110869162
3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid
CID 171064427
3-(3H-benzimidazol-5-yl)-4-(1-hydroxyethyl)benzamide
CID 171064601
4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 116867298

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid (CID 59031318) is (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(C)c(-c2ccc3nc[nH]c3c2)cc1C)C(=O)O.
What is the InChIKey of (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is FQTIFSBEUFEVOU-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-11-8-16(12(2)6-15(11)7-13(3)19(22)23)14-4-5-17-18(9-14)21-10-20-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b13-7+.
What are the key properties of (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 306.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59031318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).