(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one

C18H18ClNO — CID 2253002

IUPAC(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one
SMILESCC(C)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO/c1-13(2)16-5-3-4-6-17(16)20-12-11-18(21)14-7-9-15(19)10-8-14/h3-13,20H,1-2H3/b12-11+
InChIKeyZKMPYNDFSOGVHU-VAWYXSNFSA-N
MW299.80 g/mol
LogP5.27
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one (PubChem CID 2253002) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one
PubChem CID2253002
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one
SMILESCC(C)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO/c1-13(2)16-5-3-4-6-17(16)20-12-11-18(21)14-7-9-15(19)10-8-14/h3-13,20H,1-2H3/b12-11+
InChIKeyZKMPYNDFSOGVHU-VAWYXSNFSA-N
XLogP5.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.80
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858478
(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one
CID 51042951
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
CID 12881546
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5146329
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 171978697
N-(2-propan-2-ylphenyl)formamide
CID 22181996

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one (CID 2253002) is (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one is CC(C)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one?
The InChIKey is ZKMPYNDFSOGVHU-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-13(2)16-5-3-4-6-17(16)20-12-11-18(21)14-7-9-15(19)10-8-14/h3-13,20H,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one has a molecular weight of 299.80 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one is sourced from PubChem (CID 2253002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).