methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C20H19NO3 — CID 42599933

IUPACmethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C20H19NO3/c1-24-20(23)19-17(14-8-4-2-5-9-14)12-16(13-18(19)22)21-15-10-6-3-7-11-15/h2-11,13,17,19,21H,12H2,1H3
InChIKeyIUFQWGJYMXTSFX-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.53
Rot. Bonds4

About methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 42599933) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID42599933
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C20H19NO3/c1-24-20(23)19-17(14-8-4-2-5-9-14)12-16(13-18(19)22)21-15-10-6-3-7-11-15/h2-11,13,17,19,21H,12H2,1H3
InChIKeyIUFQWGJYMXTSFX-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.53
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

5-Phenyl-3-(phenylamino)cyclohex-2-EN-1-one
CID 2834825
1-(3-Acetyl-4-anilino-6-hydroxy-6-methyl-2-phenylcyclohex-3-en-1-yl)ethanone
CID 3452234
3-[(4-Methylphenyl)amino]-5-phenylcyclohex-2-en-1-one
CID 4624884
Methyl 3-butyryl-6,6-dimethyl-4-(methyl(phenyl)amino)-2-oxocyclohex-3-enecarboxylate
CID 2834726
Ethyl 2-cyclohexyl-3-[(3-methylphenyl)amino]-3-oxopropanoate
CID 2836833
Ethyl 2-cyclohexyl-3-[(4-methylphenyl)amino]-3-oxopropanoate
CID 2884924
ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 6263418
Ethyl 2-cyclohexyl-3-[(2-methylphenyl)amino]-3-oxopropanoate
CID 572220
Ethyl 4-[(2-fluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4002999
6-Methyl 3-propyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 647121
Dimethyl [phenyl(phenylamino)methyl]propanedioate
CID 3385833
Methyl 4-[(2,4-difluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4015890

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 42599933) is methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccccc2)CC1c1ccccc1.
What is the InChIKey of methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is IUFQWGJYMXTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-20(23)19-17(14-8-4-2-5-9-14)12-16(13-18(19)22)21-15-10-6-3-7-11-15/h2-11,13,17,19,21H,12H2,1H3.
What are the key properties of methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42599933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).