(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid

C24H20N2O2 — CID 58740516

IUPAC(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C24H20N2O2/c27-24(28)15-14-18-10-12-19(13-11-18)16-23-25-21-8-4-5-9-22(21)26(23)17-20-6-2-1-3-7-20/h1-15H,16-17H2,(H,27,28)/b15-14+
InChIKeyMOAUFPJRHYUGNA-CCEZHUSRSA-N
MW368.44 g/mol
LogP4.77
Rot. Bonds6

About (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 58740516) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID58740516
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C24H20N2O2/c27-24(28)15-14-18-10-12-19(13-11-18)16-23-25-21-8-4-5-9-22(21)26(23)17-20-6-2-1-3-7-20/h1-15H,16-17H2,(H,27,28)/b15-14+
InChIKeyMOAUFPJRHYUGNA-CCEZHUSRSA-N
XLogP4.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-[(4-fluorophenyl)methyl]benzimidazole
CID 709541
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
2-benzyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole
CID 16995564
2-[2-[(2-benzylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784670
1-[(3-methylphenyl)methyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987368
2-benzyl-1-[(3-chlorophenyl)methyl]benzimidazole
CID 18879539
(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970787
3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid
CID 22464938
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 175670593
4-[(2-benzylbenzimidazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 42810755
4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide
CID 94013681
1-[(4-bromophenyl)methyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987379

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid (CID 58740516) is (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cc2nc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is MOAUFPJRHYUGNA-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H20N2O2/c27-24(28)15-14-18-10-12-19(13-11-18)16-23-25-21-8-4-5-9-22(21)26(23)17-20-6-2-1-3-7-20/h1-15H,16-17H2,(H,27,28)/b15-14+.
What are the key properties of (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 368.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58740516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).