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

C31H21FIN3O4 — CID 126294135

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

2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126294135) has the molecular formula C31H21FIN3O4 and a molecular weight of 645.43 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294135
• Molecular Formula: C31H21FIN3O4
• Molecular Weight: 645.43 g/mol
• Exact Mass: 645.06
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C31H21FIN3O4/c1-38-27-15-20(14-24(33)29(27)39-18-19-10-12-22(32)13-11-19)17-34-36-30(28-16-21-6-2-5-9-26(21)40-28)35-25-8-4-3-7-23(25)31(36)37/h2-17H,18H2,1H3
• InChIKey: BKEGAPHFUMOROB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.43
LogP ≤ 5	7.02
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 2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126294135) is 2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(F)cc1.

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

The InChIKey is BKEGAPHFUMOROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FIN3O4/c1-38-27-15-20(14-24(33)29(27)39-18-19-10-12-22(32)13-11-19)17-34-36-30(28-16-21-6-2-5-9-26(21)40-28)35-25-8-4-3-7-23(25)31(36)37/h2-17H,18H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 645.43 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).