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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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).