(Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one

C19H18N2O2 — CID 177393111

IUPAC(Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one
SMILESCC(=O)/C(=C(/C)O)c1nc2ccccc2n1-c1ccc(C)cc1
InChIInChI=1S/C19H18N2O2/c1-12-8-10-15(11-9-12)21-17-7-5-4-6-16(17)20-19(21)18(13(2)22)14(3)23/h4-11,22H,1-3H3/b18-13+
InChIKeyOZKQMPPNCNVUSU-QGOAFFKASA-N
MW306.37 g/mol
LogP4.21
Rot. Bonds3

About (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one

(Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one (PubChem CID 177393111) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one
PubChem CID177393111
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one
SMILESCC(=O)/C(=C(/C)O)c1nc2ccccc2n1-c1ccc(C)cc1
InChIInChI=1S/C19H18N2O2/c1-12-8-10-15(11-9-12)21-17-7-5-4-6-16(17)20-19(21)18(13(2)22)14(3)23/h4-11,22H,1-3H3/b18-13+
InChIKeyOZKQMPPNCNVUSU-QGOAFFKASA-N
XLogP4.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(4-methylbenzoyl)benzimidazol-1-yl]phenyl]methoxy]acetic acid
CID 142995441
ethyl 2-(1-phenylbenzimidazol-2-yl)prop-2-enoate
CID 54081017
4-[1-(4-hydroxyphenyl)benzimidazol-2-yl]benzoic acid
CID 57424060
methyl 1-(4-ethylphenyl)benzimidazole-2-carboxylate
CID 175536518
1-(4-fluorophenyl)-2-(4-methylphenyl)benzimidazole
CID 95930125
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanone
CID 11715904
2-[4-[4-[2,5-bis(4-methylphenyl)pyrrol-1-yl]phenyl]phenyl]-1-phenylbenzimidazole
CID 58489476
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
[1-(4-hydroxyphenyl)benzimidazol-2-yl]-(3-methoxyphenyl)methanone
CID 132570584
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
(E)-4-hydroxy-3-(3-methylquinoxalin-2-yl)pent-3-en-2-one
CID 135863219

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one (CID 177393111) is (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one is CC(=O)/C(=C(/C)O)c1nc2ccccc2n1-c1ccc(C)cc1.
What is the InChIKey of (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one?
The InChIKey is OZKQMPPNCNVUSU-QGOAFFKASA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-8-10-15(11-9-12)21-17-7-5-4-6-16(17)20-19(21)18(13(2)22)14(3)23/h4-11,22H,1-3H3/b18-13+.
What are the key properties of (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one?
(Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one has a molecular weight of 306.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one is sourced from PubChem (CID 177393111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).