(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one

C18H21ClN2O — CID 56675247

IUPAC(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCCCCc1nc(Cl)c(/C=C/C(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C18H21ClN2O/c1-4-5-6-17-20-18(19)15(21(17)3)11-12-16(22)14-9-7-13(2)8-10-14/h7-12H,4-6H2,1-3H3/b12-11+
InChIKeyFIAWQPZFVFUVBQ-VAWYXSNFSA-N
MW316.83 g/mol
LogP4.62
Rot. Bonds6

About (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 56675247) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID56675247
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCCCCc1nc(Cl)c(/C=C/C(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C18H21ClN2O/c1-4-5-6-17-20-18(19)15(21(17)3)11-12-16(22)14-9-7-13(2)8-10-14/h7-12H,4-6H2,1-3H3/b12-11+
InChIKeyFIAWQPZFVFUVBQ-VAWYXSNFSA-N
XLogP4.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one (CID 56675247) is (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one is CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc(C)cc2)n1C.
What is the InChIKey of (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is FIAWQPZFVFUVBQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-4-5-6-17-20-18(19)15(21(17)3)11-12-16(22)14-9-7-13(2)8-10-14/h7-12H,4-6H2,1-3H3/b12-11+.
What are the key properties of (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 316.83 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 56675247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).