3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one

C19H18ClNO — CID 2886434

IUPAC3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H18ClNO/c1-13-2-4-14(5-3-13)15-10-18(12-19(22)11-15)21-17-8-6-16(20)7-9-17/h2-9,12,15,21H,10-11H2,1H3
InChIKeyUGGKCIDKXJHTRS-UHFFFAOYSA-N
MW311.81 g/mol
LogP5.09
Rot. Bonds3

About 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one

3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one (PubChem CID 2886434) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one
PubChem CID2886434
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H18ClNO/c1-13-2-4-14(5-3-13)15-10-18(12-19(22)11-15)21-17-8-6-16(20)7-9-17/h2-9,12,15,21H,10-11H2,1H3
InChIKeyUGGKCIDKXJHTRS-UHFFFAOYSA-N
XLogP5.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.81
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-Chlorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 744723
Benzamide, N-(2-chlorophenyl)-4-(1,1-dimethylethyl)-
CID 667624
2-((4-Chlorophenyl)amino)naphthalene-1,4-dione
CID 279010
5-Phenyl-3-(phenylamino)cyclohex-2-EN-1-one
CID 2834825
N-(4-chlorophenyl)-4-methylbenzamide
CID 723112
N-(4-chloro-2-fluorophenyl)-2-phenylcyclopropanecarboxamide
CID 2933451
3-[(4-Methylphenyl)amino]-5-phenylcyclohex-2-en-1-one
CID 4624884
3-[(4-Chlorophenyl)amino]-5-phenylcyclohex-2-en-1-one
CID 5039173
N-(4-chlorophenyl)-2-(4-phenylcyclohexyl)acetamide
CID 121325203
4-tert-butyl-N-(4-chlorophenyl)benzamide
CID 667626
2-(4-Chloroanilino)-1-(4-methylphenyl)ethanone
CID 788614
3-[(4-chlorophenyl)amino]-2-phenyl-1H-inden-1-one
CID 4138335

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one (CID 2886434) is 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one is Cc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one?
The InChIKey is UGGKCIDKXJHTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO/c1-13-2-4-14(5-3-13)15-10-18(12-19(22)11-15)21-17-8-6-16(20)7-9-17/h2-9,12,15,21H,10-11H2,1H3.
What are the key properties of 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one?
3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one has a molecular weight of 311.81 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 2886434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).