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

C30H18ClFIN3O3 — CID 126308068

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126308068) has the molecular formula C30H18ClFIN3O3 and a molecular weight of 649.85 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126308068
• Molecular Formula: C30H18ClFIN3O3
• Molecular Weight: 649.85 g/mol
• Exact Mass: 649.01
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(OCc2ccc(F)cc2)c(I)c1
• InChI: InChI=1S/C30H18ClFIN3O3/c31-21-8-12-26-20(14-21)15-28(39-26)29-35-25-4-2-1-3-23(25)30(37)36(29)34-16-19-7-11-27(24(33)13-19)38-17-18-5-9-22(32)10-6-18/h1-16H,17H2
• InChIKey: BVXIRIRNXPQHFP-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.85
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one (CID 126308068) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(OCc2ccc(F)cc2)c(I)c1.

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

The InChIKey is BVXIRIRNXPQHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClFIN3O3/c31-21-8-12-26-20(14-21)15-28(39-26)29-35-25-4-2-1-3-23(25)30(37)36(29)34-16-19-7-11-27(24(33)13-19)38-17-18-5-9-22(32)10-6-18/h1-16H,17H2.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 649.85 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126308068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).