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

C33H25FN4O7 — CID 126289362

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

3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126289362) has the molecular formula C33H25FN4O7 and a molecular weight of 608.58 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126289362
• Molecular Formula: C33H25FN4O7
• Molecular Weight: 608.58 g/mol
• Exact Mass: 608.17
• IUPAC Name: 3-[[3-ethoxy-4-[(2-fluorophenyl)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-])c1OCc1ccccc1F
• InChI: InChI=1S/C33H25FN4O7/c1-3-43-29-16-20(15-26(38(40)41)31(29)44-19-21-9-4-6-11-24(21)34)18-35-37-32(36-25-12-7-5-10-22(25)33(37)39)30-17-23-27(42-2)13-8-14-28(23)45-30/h4-18H,3,19H2,1-2H3
• InChIKey: ONJXDWAQPSVBKT-UHFFFAOYSA-N
• XLogP: 6.73
• 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	608.58
LogP ≤ 5	6.73
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-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126289362) is 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-ethoxy-4-[(2-fluorophenyl)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-])c1OCc1ccccc1F.

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

The InChIKey is ONJXDWAQPSVBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O7/c1-3-43-29-16-20(15-26(38(40)41)31(29)44-19-21-9-4-6-11-24(21)34)18-35-37-32(36-25-12-7-5-10-22(25)33(37)39)30-17-23-27(42-2)13-8-14-28(23)45-30/h4-18H,3,19H2,1-2H3.

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

3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 608.58 g/mol, XLogP of 6.73, 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-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126289362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).