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

C33H26FN3O6 — CID 126288685

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

3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126288685) has the molecular formula C33H26FN3O6 and a molecular weight of 579.58 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126288685
• Molecular Formula: C33H26FN3O6
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.18
• IUPAC Name: 3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1F
• InChI: InChI=1S/C33H26FN3O6/c1-39-26-13-8-14-27-23(26)17-30(43-27)32-36-25-12-7-5-10-22(25)33(38)37(32)35-18-20-15-28(40-2)31(29(16-20)41-3)42-19-21-9-4-6-11-24(21)34/h4-18H,19H2,1-3H3
• InChIKey: OYRSQOPAIWHWOX-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 97.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126288685) is 3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

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

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

The InChIKey is OYRSQOPAIWHWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O6/c1-39-26-13-8-14-27-23(26)17-30(43-27)32-36-25-12-7-5-10-22(25)33(38)37(32)35-18-20-15-28(40-2)31(29(16-20)41-3)42-19-21-9-4-6-11-24(21)34/h4-18H,19H2,1-3H3.

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

3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 579.58 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126288685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).