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

C21H21NO3 — CID 42600186

IUPACethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-25-21(24)20-18(15-9-5-3-6-10-15)13-17(14-19(20)23)22-16-11-7-4-8-12-16/h3-12,14,18,20,22H,2,13H2,1H3
InChIKeyHFCZIDGYYHKFCI-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.92
Rot. Bonds5

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

ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 42600186) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID42600186
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-25-21(24)20-18(15-9-5-3-6-10-15)13-17(14-19(20)23)22-16-11-7-4-8-12-16/h3-12,14,18,20,22H,2,13H2,1H3
InChIKeyHFCZIDGYYHKFCI-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.92
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 ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 42600186) is ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccccc2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is HFCZIDGYYHKFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-25-21(24)20-18(15-9-5-3-6-10-15)13-17(14-19(20)23)22-16-11-7-4-8-12-16/h3-12,14,18,20,22H,2,13H2,1H3.
What are the key properties of ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42600186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).