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

C32H23FN4O7 — CID 126305373

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

3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126305373) has the molecular formula C32H23FN4O7 and a molecular weight of 594.56 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126305373
• Molecular Formula: C32H23FN4O7
• Molecular Weight: 594.56 g/mol
• Exact Mass: 594.16
• IUPAC Name: 3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1F
• InChI: InChI=1S/C32H23FN4O7/c1-41-26-12-7-13-27-22(26)16-29(44-27)31-35-24-11-6-4-9-21(24)32(38)36(31)34-17-19-14-25(37(39)40)30(28(15-19)42-2)43-18-20-8-3-5-10-23(20)33/h3-17H,18H2,1-2H3
• InChIKey: ZCZANIPAOZOSOJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 131.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.56
LogP ≤ 5	6.34
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-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126305373) is 3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1F.

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

The InChIKey is ZCZANIPAOZOSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN4O7/c1-41-26-12-7-13-27-22(26)16-29(44-27)31-35-24-11-6-4-9-21(24)32(38)36(31)34-17-19-14-25(37(39)40)30(28(15-19)42-2)43-18-20-8-3-5-10-23(20)33/h3-17H,18H2,1-2H3.

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

3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 594.56 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126305373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).