N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide

C35H28N4O4 — CID 42657662

About N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide

N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide (PubChem CID 42657662) has the molecular formula C35H28N4O4 and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide
• PubChem CID: 42657662
• Molecular Formula: C35H28N4O4
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide
• SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)N(CCc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C35H28N4O4/c1-24(37(21-20-25-10-3-2-4-11-25)34(40)28-14-9-15-30(23-28)39(42)43)33-36-32-17-8-7-16-31(32)35(41)38(33)29-19-18-26-12-5-6-13-27(26)22-29/h2-19,22-24H,20-21H2,1H3
• InChIKey: WFSIHECMBAOWCK-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 98.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide?

The IUPAC name of N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide (CID 42657662) is N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide.

What is the SMILES notation for N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide?

The canonical SMILES for N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide is CC(c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)N(CCc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide?

The InChIKey is WFSIHECMBAOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O4/c1-24(37(21-20-25-10-3-2-4-11-25)34(40)28-14-9-15-30(23-28)39(42)43)33-36-32-17-8-7-16-31(32)35(41)38(33)29-19-18-26-12-5-6-13-27(26)22-29/h2-19,22-24H,20-21H2,1H3.

What are the key properties of N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide?

N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 568.63 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42657662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).