2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C31H20ClI2N3O3 — CID 126291787

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126291787) has the molecular formula C31H20ClI2N3O3 and a molecular weight of 771.78 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126291787
• Molecular Formula: C31H20ClI2N3O3
• Molecular Weight: 771.78 g/mol
• Exact Mass: 770.93
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(COc2c(I)cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2I)c1
• InChI: InChI=1S/C31H20ClI2N3O3/c1-18-5-4-6-19(11-18)17-39-29-24(33)12-20(13-25(29)34)16-35-37-30(36-26-8-3-2-7-23(26)31(37)38)28-15-21-14-22(32)9-10-27(21)40-28/h2-16H,17H2,1H3
• InChIKey: WLBGKFBAKGECDE-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.78
LogP ≤ 5	8.44
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-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126291787) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is Cc1cccc(COc2c(I)cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2I)c1.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is WLBGKFBAKGECDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClI2N3O3/c1-18-5-4-6-19(11-18)17-39-29-24(33)12-20(13-25(29)34)16-35-37-30(36-26-8-3-2-7-23(26)31(37)38)28-15-21-14-22(32)9-10-27(21)40-28/h2-16H,17H2,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 771.78 g/mol, XLogP of 8.44, 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-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126291787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).