(E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one

C17H14N2O — CID 13164566

IUPAC(E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/n2cnc3ccccc32)cc1
InChIInChI=1S/C17H14N2O/c1-13-6-8-14(9-7-13)17(20)10-11-19-12-18-15-4-2-3-5-16(15)19/h2-12H,1H3/b11-10+
InChIKeyICWFTGYRQVJFKC-ZHACJKMWSA-N
MW262.31 g/mol
LogP3.70
Rot. Bonds3

About (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 13164566) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID13164566
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name(E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/n2cnc3ccccc32)cc1
InChIInChI=1S/C17H14N2O/c1-13-6-8-14(9-7-13)17(20)10-11-19-12-18-15-4-2-3-5-16(15)19/h2-12H,1H3/b11-10+
InChIKeyICWFTGYRQVJFKC-ZHACJKMWSA-N
XLogP3.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzimidazol-1-yl-(4-methylphenyl)methanone
CID 710618
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300
(2E,4E)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 1236722
(2E,4Z)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 51661966
N-[2-[4-(benzimidazol-1-yl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 24600085
benzimidazol-1-ylcarbamic acid
CID 21218422
2-(benzimidazol-1-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105098775
benzimidazol-1-yl-(3,4-dimethylphenyl)methanone
CID 741948
1-(4-methylphenyl)sulfanylbenzimidazole
CID 174957197
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
N-(benzimidazol-1-yl)acetamide
CID 2318657
2-(benzimidazol-1-ylmethylidene)heptanoic acid
CID 66764704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one (CID 13164566) is (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/n2cnc3ccccc32)cc1.
What is the InChIKey of (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is ICWFTGYRQVJFKC-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14N2O/c1-13-6-8-14(9-7-13)17(20)10-11-19-12-18-15-4-2-3-5-16(15)19/h2-12H,1H3/b11-10+.
What are the key properties of (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 262.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 13164566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).