(E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one

C18H18ClNO — CID 39346456

IUPAC(E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one
SMILESCCc1cccc(C)c1N/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO/c1-3-14-6-4-5-13(2)18(14)20-12-11-17(21)15-7-9-16(19)10-8-15/h4-12,20H,3H2,1-2H3/b12-11+
InChIKeyMKIFVMJMANIWKV-VAWYXSNFSA-N
MW299.80 g/mol
LogP5.02
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one (PubChem CID 39346456) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one
PubChem CID39346456
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one
SMILESCCc1cccc(C)c1N/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO/c1-3-14-6-4-5-13(2)18(14)20-12-11-17(21)15-7-9-16(19)10-8-15/h4-12,20H,3H2,1-2H3/b12-11+
InChIKeyMKIFVMJMANIWKV-VAWYXSNFSA-N
XLogP5.02
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 ≤ 55.02
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)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
CID 2244087
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
N-[(4-chlorophenyl)methyl]-2-ethyl-6-methylaniline
CID 54798399
(Z)-3-(2,4-dichloroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 18528061
(E)-N,N'-bis(2,6-diethylphenyl)ethene-1,2-diamine
CID 12975599
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
N-[1-(4-chlorophenyl)ethyl]-2-ethyl-6-methylaniline
CID 63448610
(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 39346468

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one (CID 39346456) is (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one is CCc1cccc(C)c1N/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one?
The InChIKey is MKIFVMJMANIWKV-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-3-14-6-4-5-13(2)18(14)20-12-11-17(21)15-7-9-16(19)10-8-15/h4-12,20H,3H2,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one has a molecular weight of 299.80 g/mol, XLogP of 5.02, 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-ethyl-6-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 39346456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).