ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C21H20ClNO3 — CID 42600183

IUPACethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1c1ccccc1
InChIInChI=1S/C21H20ClNO3/c1-2-26-21(25)20-18(14-6-4-3-5-7-14)12-17(13-19(20)24)23-16-10-8-15(22)9-11-16/h3-11,13,18,20,23H,2,12H2,1H3
InChIKeyGTLOLARYTNATCQ-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.57
Rot. Bonds5

About ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 42600183) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID42600183
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Nameethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1c1ccccc1
InChIInChI=1S/C21H20ClNO3/c1-2-26-21(25)20-18(14-6-4-3-5-7-14)12-17(13-19(20)24)23-16-10-8-15(22)9-11-16/h3-11,13,18,20,23H,2,12H2,1H3
InChIKeyGTLOLARYTNATCQ-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4'-chlorophenyl)amino-6-methyl-2-oxocyclohex-3-en-1-oate
CID 3073466
3-[(4-Chlorophenyl)amino]-5-phenylcyclohex-2-en-1-one
CID 5039173
Add 196022
CID 197322
3-Quinolinecarboxylic acid, 6-chloro-4-hydroxy-2-phenyl-, ethyl ester
CID 379805
3-(4-Chloroanilino)-5-(4-methylphenyl)cyclohex-2-en-1-one
CID 2886434
Ethyl 4-[(2-fluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4002999
Methyl 4-[(2,4-difluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4015890
Ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186908
Ethyl 4-(2,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186952
Ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186956
Methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15649931
Methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42599933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 42600183) is ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is GTLOLARYTNATCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-2-26-21(25)20-18(14-6-4-3-5-7-14)12-17(13-19(20)24)23-16-10-8-15(22)9-11-16/h3-11,13,18,20,23H,2,12H2,1H3.
What are the key properties of ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42600183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).