[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate

C27H24N2O4 — CID 2350257

About [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate

[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate (PubChem CID 2350257) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
• PubChem CID: 2350257
• Molecular Formula: C27H24N2O4
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.17
• IUPAC Name: [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1
• InChI: InChI=1S/C27H24N2O4/c1-17-13-18(2)25(19(3)14-17)29-26(30)22(16-28)15-20-5-9-24(10-6-20)33-27(31)21-7-11-23(32-4)12-8-21/h5-15H,1-4H3,(H,29,30)/b22-15-
• InChIKey: CRVWEZFCXGOOHN-JCMHNJIXSA-N
• XLogP: 5.39
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate (CID 2350257) is [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1.

What is the InChIKey of [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate?

The InChIKey is CRVWEZFCXGOOHN-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-17-13-18(2)25(19(3)14-17)29-26(30)22(16-28)15-20-5-9-24(10-6-20)33-27(31)21-7-11-23(32-4)12-8-21/h5-15H,1-4H3,(H,29,30)/b22-15-.

What are the key properties of [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate?

[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate has a molecular weight of 440.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 2350257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).