N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C31H26N4O5 — CID 15994809

About N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 15994809) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
• PubChem CID: 15994809
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
• SMILES: Cc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cccc([N+](=O)[O-])c4)c3=O)cc2)cc1
• InChI: InChI=1S/C31H26N4O5/c1-21-9-11-22(12-10-21)18-32-29(36)25-15-13-23(14-16-25)19-34-30(37)27-7-2-3-8-28(27)33(31(34)38)20-24-5-4-6-26(17-24)35(39)40/h2-17H,18-20H2,1H3,(H,32,36)
• InChIKey: MQQHZYUDOBYZJY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 116.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 15994809) is N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cccc([N+](=O)[O-])c4)c3=O)cc2)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The InChIKey is MQQHZYUDOBYZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-21-9-11-22(12-10-21)18-32-29(36)25-15-13-23(14-16-25)19-34-30(37)27-7-2-3-8-28(27)33(31(34)38)20-24-5-4-6-26(17-24)35(39)40/h2-17H,18-20H2,1H3,(H,32,36).

What are the key properties of N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 534.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 15994809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).