N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide

C32H30N4O5 — CID 42722907

About N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide

N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide (PubChem CID 42722907) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide
• PubChem CID: 42722907
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide
• SMILES: CCc1ccc(-n2c(C(CC)N(Cc3ccco3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C32H30N4O5/c1-4-22-13-16-24(17-14-22)35-30(33-27-11-7-6-10-26(27)32(35)38)28(5-2)34(20-25-9-8-18-41-25)31(37)23-15-12-21(3)29(19-23)36(39)40/h6-19,28H,4-5,20H2,1-3H3
• InChIKey: RESMPHHFIKIMEL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 111.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
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-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide (CID 42722907) is N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide is CCc1ccc(-n2c(C(CC)N(Cc3ccco3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide?

The InChIKey is RESMPHHFIKIMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-4-22-13-16-24(17-14-22)35-30(33-27-11-7-6-10-26(27)32(35)38)28(5-2)34(20-25-9-8-18-41-25)31(37)23-15-12-21(3)29(19-23)36(39)40/h6-19,28H,4-5,20H2,1-3H3.

What are the key properties of N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide?

N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 550.62 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42722907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).