(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one

C25H20N2O2 — CID 6260079

IUPAC(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C25H20N2O2/c1-18-11-14-20(15-12-18)24(29)17-27-22-10-6-5-9-21(22)26-25(27)23(28)16-13-19-7-3-2-4-8-19/h2-16H,17H2,1H3/b16-13+
InChIKeyURNRXQBYTUFKOE-DTQAZKPQSA-N
MW380.45 g/mol
LogP5.12
Rot. Bonds6

About (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 6260079) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
PubChem CID6260079
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C25H20N2O2/c1-18-11-14-20(15-12-18)24(29)17-27-22-10-6-5-9-21(22)26-25(27)23(28)16-13-19-7-3-2-4-8-19/h2-16H,17H2,1H3/b16-13+
InChIKeyURNRXQBYTUFKOE-DTQAZKPQSA-N
XLogP5.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 5471214
(E)-3-(furan-2-yl)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]prop-2-en-1-one
CID 6478363
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 175670593
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 3936300
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazol-1-yl]-1-phenylethanone
CID 16999755
(E)-1-(1-benzylbenzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248540
(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
4-[[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221139
2-indolo[3,2-b]quinoxalin-6-yl-1-(4-methylphenyl)ethanone
CID 43853120

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one (CID 6260079) is (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one is Cc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is URNRXQBYTUFKOE-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-18-11-14-20(15-12-18)24(29)17-27-22-10-6-5-9-21(22)26-25(27)23(28)16-13-19-7-3-2-4-8-19/h2-16H,17H2,1H3/b16-13+.
What are the key properties of (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 380.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6260079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).