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

C30H32N2O4 — CID 4053836

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

4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide (PubChem CID 4053836) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
• PubChem CID: 4053836
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: 4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
• SMILES: Cc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)NCCCOC(C)C)cc3)Oc3ccccc32)cc1
• InChI: InChI=1S/C30H32N2O4/c1-21(2)35-18-6-17-31-29(33)25-15-13-23(14-16-25)19-28-30(34)32(20-24-11-9-22(3)10-12-24)26-7-4-5-8-27(26)36-28/h4-5,7-16,19,21H,6,17-18,20H2,1-3H3,(H,31,33)
• InChIKey: XQKZFCPRSXMZLW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide?

The IUPAC name of 4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide (CID 4053836) is 4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide.

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

The canonical SMILES for 4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide is Cc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)NCCCOC(C)C)cc3)Oc3ccccc32)cc1.

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

The InChIKey is XQKZFCPRSXMZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-21(2)35-18-6-17-31-29(33)25-15-13-23(14-16-25)19-28-30(34)32(20-24-11-9-22(3)10-12-24)26-7-4-5-8-27(26)36-28/h4-5,7-16,19,21H,6,17-18,20H2,1-3H3,(H,31,33).

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

4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide has a molecular weight of 484.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide is sourced from PubChem (CID 4053836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).