(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid

C16H12N2O2 — CID 82501426

IUPAC(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C16H12N2O2/c19-15(20)9-7-11-6-8-13-14(10-11)18-16(17-13)12-4-2-1-3-5-12/h1-10H,(H,17,18)(H,19,20)/b9-7+
InChIKeyBOJNPFGROYJMBQ-VQHVLOKHSA-N
MW264.28 g/mol
LogP3.33
Rot. Bonds3

About (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid

(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid (PubChem CID 82501426) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid
PubChem CID82501426
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C16H12N2O2/c19-15(20)9-7-11-6-8-13-14(10-11)18-16(17-13)12-4-2-1-3-5-12/h1-10H,(H,17,18)(H,19,20)/b9-7+
InChIKeyBOJNPFGROYJMBQ-VQHVLOKHSA-N
XLogP3.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.33
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-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
CID 168551832
(2-phenyl-3H-benzimidazol-5-yl) acetate
CID 57208111
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 136781386
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 58745664
(E)-3-(2,4-diphenyl-1H-imidazol-5-yl)prop-2-enoic acid
CID 139657150
2-phenyl-3H-benzimidazole-5-thiol
CID 57216404
N,N-dihydroxy-2-phenyl-3H-benzimidazol-5-amine
CID 123138623
(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 143227745

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid (CID 82501426) is (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid?
The InChIKey is BOJNPFGROYJMBQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-15(20)9-7-11-6-8-13-14(10-11)18-16(17-13)12-4-2-1-3-5-12/h1-10H,(H,17,18)(H,19,20)/b9-7+.
What are the key properties of (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid?
(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82501426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).