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

C17H19ClN2O — CID 56657977

IUPAC(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one
SMILESCCCCc1nc(Cl)c(/C=C/C(=O)c2ccccc2)n1C
InChIInChI=1S/C17H19ClN2O/c1-3-4-10-16-19-17(18)14(20(16)2)11-12-15(21)13-8-6-5-7-9-13/h5-9,11-12H,3-4,10H2,1-2H3/b12-11+
InChIKeyFWFVSHNEDYHCJD-VAWYXSNFSA-N
MW302.81 g/mol
LogP4.31
Rot. Bonds6

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

(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one (PubChem CID 56657977) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one
PubChem CID56657977
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one
SMILESCCCCc1nc(Cl)c(/C=C/C(=O)c2ccccc2)n1C
InChIInChI=1S/C17H19ClN2O/c1-3-4-10-16-19-17(18)14(20(16)2)11-12-15(21)13-8-6-5-7-9-13/h5-9,11-12H,3-4,10H2,1-2H3/b12-11+
InChIKeyFWFVSHNEDYHCJD-VAWYXSNFSA-N
XLogP4.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.31
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-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one (CID 56657977) is (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one is CCCCc1nc(Cl)c(/C=C/C(=O)c2ccccc2)n1C.
What is the InChIKey of (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one?
The InChIKey is FWFVSHNEDYHCJD-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-3-4-10-16-19-17(18)14(20(16)2)11-12-15(21)13-8-6-5-7-9-13/h5-9,11-12H,3-4,10H2,1-2H3/b12-11+.
What are the key properties of (E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one?
(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one has a molecular weight of 302.81 g/mol, XLogP of 4.31, 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-phenylprop-2-en-1-one is sourced from PubChem (CID 56657977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).