N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

C31H26N2O3 — CID 46373336

About N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 46373336) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• PubChem CID: 46373336
• Molecular Formula: C31H26N2O3
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.19
• IUPAC Name: N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• SMILES: Cc1ccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCc4ccccc4)cc3)Oc3ccccc32)cc1
• InChI: InChI=1S/C31H26N2O3/c1-22-11-13-25(14-12-22)21-33-27-9-5-6-10-28(27)36-29(31(33)35)19-23-15-17-26(18-16-23)30(34)32-20-24-7-3-2-4-8-24/h2-19H,20-21H2,1H3,(H,32,34)/b29-19+
• InChIKey: HHRHTYYUBRQEEN-VUTHCHCSSA-N
• XLogP: 5.89
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.89
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-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 46373336) is N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is Cc1ccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCc4ccccc4)cc3)Oc3ccccc32)cc1.

What is the InChIKey of N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The InChIKey is HHRHTYYUBRQEEN-VUTHCHCSSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-22-11-13-25(14-12-22)21-33-27-9-5-6-10-28(27)36-29(31(33)35)19-23-15-17-26(18-16-23)30(34)32-20-24-7-3-2-4-8-24/h2-19H,20-21H2,1H3,(H,32,34)/b29-19+.

What are the key properties of N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46373336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).