4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide

C31H31ClN2O3 — CID 92696998

About 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide

4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide (PubChem CID 92696998) has the molecular formula C31H31ClN2O3 and a molecular weight of 515.05 g/mol. Its IUPAC name is 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide
• PubChem CID: 92696998
• Molecular Formula: C31H31ClN2O3
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.20
• IUPAC Name: 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide
• SMILES: C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C31H31ClN2O3/c1-20-6-5-7-26(21(20)2)33-30(35)24-14-10-22(11-15-24)18-29-31(36)34(19-23-12-16-25(32)17-13-23)27-8-3-4-9-28(27)37-29/h3-4,8-18,20-21,26H,5-7,19H2,1-2H3,(H,33,35)/b29-18-/t20-,21-,26+/m1/s1
• InChIKey: AKOJEGQVPAEGRS-HRODBUPESA-N
• XLogP: 6.86
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide?

The IUPAC name of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide (CID 92696998) is 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide.

What is the SMILES notation for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide?

The canonical SMILES for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide?

The InChIKey is AKOJEGQVPAEGRS-HRODBUPESA-N. The full InChI is InChI=1S/C31H31ClN2O3/c1-20-6-5-7-26(21(20)2)33-30(35)24-14-10-22(11-15-24)18-29-31(36)34(19-23-12-16-25(32)17-13-23)27-8-3-4-9-28(27)37-29/h3-4,8-18,20-21,26H,5-7,19H2,1-2H3,(H,33,35)/b29-18-/t20-,21-,26+/m1/s1.

What are the key properties of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide?

4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide has a molecular weight of 515.05 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide is sourced from PubChem (CID 92696998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).