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

C30H26N4O5 — CID 42718118

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

N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide (PubChem CID 42718118) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide
• PubChem CID: 42718118
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide
• SMILES: Cc1ccc(-n2c(C(C)N(Cc3ccco3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C30H26N4O5/c1-19-10-14-23(15-11-19)33-28(31-26-9-5-4-8-25(26)30(33)36)21(3)32(18-24-7-6-16-39-24)29(35)22-13-12-20(2)27(17-22)34(37)38/h4-17,21H,18H2,1-3H3
• InChIKey: ATQLHMVDAJRCAF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 111.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.91
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-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide?

The IUPAC name of N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide (CID 42718118) is N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide is Cc1ccc(-n2c(C(C)N(Cc3ccco3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1.

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

The InChIKey is ATQLHMVDAJRCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-19-10-14-23(15-11-19)33-28(31-26-9-5-4-8-25(26)30(33)36)21(3)32(18-24-7-6-16-39-24)29(35)22-13-12-20(2)27(17-22)34(37)38/h4-17,21H,18H2,1-3H3.

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

N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide has a molecular weight of 522.56 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 42718118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).