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

C30H22ClFN2O3 — CID 46249920

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

N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 46249920) has the molecular formula C30H22ClFN2O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• PubChem CID: 46249920
• Molecular Formula: C30H22ClFN2O3
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.13
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1
• InChI: InChI=1S/C30H22ClFN2O3/c31-24-14-10-21(11-15-24)18-33-29(35)23-12-8-20(9-13-23)17-28-30(36)34(19-22-4-3-5-25(32)16-22)26-6-1-2-7-27(26)37-28/h1-17H,18-19H2,(H,33,35)/b28-17-
• InChIKey: LQFYDFMZVYCZKO-QRQIAZFYSA-N
• XLogP: 6.38
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	6.38
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 N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 46249920) is N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is O=C(NCc1ccc(Cl)cc1)c1ccc(/C=C2\Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1.

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

The InChIKey is LQFYDFMZVYCZKO-QRQIAZFYSA-N. The full InChI is InChI=1S/C30H22ClFN2O3/c31-24-14-10-21(11-15-24)18-33-29(35)23-12-8-20(9-13-23)17-28-30(36)34(19-22-4-3-5-25(32)16-22)26-6-1-2-7-27(26)37-28/h1-17H,18-19H2,(H,33,35)/b28-17-.

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

N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 512.97 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46249920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).