3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C34H28N4O7 — CID 126291904

About 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126291904) has the molecular formula C34H28N4O7 and a molecular weight of 604.62 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126291904
• Molecular Formula: C34H28N4O7
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.20
• IUPAC Name: 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
• InChI: InChI=1S/C34H28N4O7/c1-4-43-30-17-23(16-27(38(40)41)32(30)44-20-22-14-12-21(2)13-15-22)19-35-37-33(36-26-9-6-5-8-24(26)34(37)39)31-18-25-28(42-3)10-7-11-29(25)45-31/h5-19H,4,20H2,1-3H3
• InChIKey: XAOSYFIISRRKPZ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 131.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126291904) is 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1.

What is the InChIKey of 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is XAOSYFIISRRKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O7/c1-4-43-30-17-23(16-27(38(40)41)32(30)44-20-22-14-12-21(2)13-15-22)19-35-37-33(36-26-9-6-5-8-24(26)34(37)39)31-18-25-28(42-3)10-7-11-29(25)45-31/h5-19H,4,20H2,1-3H3.

What are the key properties of 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 604.62 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126291904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).