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

C30H29ClN2O3 — CID 46373751

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

4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide (PubChem CID 46373751) has the molecular formula C30H29ClN2O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide
• PubChem CID: 46373751
• Molecular Formula: C30H29ClN2O3
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.19
• IUPAC Name: 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide
• SMILES: CC1CCC(NC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)CC1
• InChI: InChI=1S/C30H29ClN2O3/c1-20-6-16-25(17-7-20)32-29(34)23-12-8-21(9-13-23)18-28-30(35)33(19-22-10-14-24(31)15-11-22)26-4-2-3-5-27(26)36-28/h2-5,8-15,18,20,25H,6-7,16-17,19H2,1H3,(H,32,34)/b28-18-
• InChIKey: GKIGSPGUBIVJRV-VEILYXNESA-N
• XLogP: 6.62
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	6.62
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-(4-methylcyclohexyl)benzamide?

The IUPAC name of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide (CID 46373751) is 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide.

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

The canonical SMILES for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide is CC1CCC(NC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)CC1.

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

The InChIKey is GKIGSPGUBIVJRV-VEILYXNESA-N. The full InChI is InChI=1S/C30H29ClN2O3/c1-20-6-16-25(17-7-20)32-29(34)23-12-8-21(9-13-23)18-28-30(35)33(19-22-10-14-24(31)15-11-22)26-4-2-3-5-27(26)36-28/h2-5,8-15,18,20,25H,6-7,16-17,19H2,1H3,(H,32,34)/b28-18-.

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

4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide has a molecular weight of 501.03 g/mol, XLogP of 6.62, 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-(4-methylcyclohexyl)benzamide is sourced from PubChem (CID 46373751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).