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

C30H17BrCl2FN3O3 — CID 126291444

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

3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126291444) has the molecular formula C30H17BrCl2FN3O3 and a molecular weight of 637.29 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126291444
• Molecular Formula: C30H17BrCl2FN3O3
• Molecular Weight: 637.29 g/mol
• Exact Mass: 634.98
• IUPAC Name: 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Br)c1
• InChI: InChI=1S/C30H17BrCl2FN3O3/c31-23-11-18(12-24(33)28(23)39-16-17-4-3-5-21(34)10-17)15-35-37-29(36-25-7-2-1-6-22(25)30(37)38)27-14-19-13-20(32)8-9-26(19)40-27/h1-15H,16H2
• InChIKey: NDNUIAGHWFVQCF-UHFFFAOYSA-N
• XLogP: 8.48
• 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	637.29
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126291444) is 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Br)c1.

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

The InChIKey is NDNUIAGHWFVQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrCl2FN3O3/c31-23-11-18(12-24(33)28(23)39-16-17-4-3-5-21(34)10-17)15-35-37-29(36-25-7-2-1-6-22(25)30(37)38)27-14-19-13-20(32)8-9-26(19)40-27/h1-15H,16H2.

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

3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 637.29 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126291444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).