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

C31H20FI2N3O4 — CID 126303098

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

3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126303098) has the molecular formula C31H20FI2N3O4 and a molecular weight of 771.32 g/mol. Its IUPAC name is 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126303098
• Molecular Formula: C31H20FI2N3O4
• Molecular Weight: 771.32 g/mol
• Exact Mass: 770.95
• IUPAC Name: 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(I)c(OCc4ccc(F)cc4)c(I)c3)cc12
• InChI: InChI=1S/C31H20FI2N3O4/c1-39-26-7-4-8-27-22(26)15-28(41-27)30-36-25-6-3-2-5-21(25)31(38)37(30)35-16-19-13-23(33)29(24(34)14-19)40-17-18-9-11-20(32)12-10-18/h2-16H,17H2,1H3
• InChIKey: JKPIMMBLRPEAEW-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.32
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126303098) is 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(I)c(OCc4ccc(F)cc4)c(I)c3)cc12.

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

The InChIKey is JKPIMMBLRPEAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20FI2N3O4/c1-39-26-7-4-8-27-22(26)15-28(41-27)30-36-25-6-3-2-5-21(25)31(38)37(30)35-16-19-13-23(33)29(24(34)14-19)40-17-18-9-11-20(32)12-10-18/h2-16H,17H2,1H3.

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

3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 771.32 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126303098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).