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

C30H17Cl3FN3O3 — CID 126298886

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126298886) has the molecular formula C30H17Cl3FN3O3 and a molecular weight of 592.84 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126298886
• Molecular Formula: C30H17Cl3FN3O3
• Molecular Weight: 592.84 g/mol
• Exact Mass: 591.03
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1
• InChI: InChI=1S/C30H17Cl3FN3O3/c31-20-8-9-26-19(13-20)14-27(40-26)29-36-25-7-2-1-6-22(25)30(38)37(29)35-15-18-11-23(32)28(24(33)12-18)39-16-17-4-3-5-21(34)10-17/h1-15H,16H2
• InChIKey: FZQVSCFBBHKIKQ-UHFFFAOYSA-N
• XLogP: 8.37
• 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	592.84
LogP ≤ 5	8.37
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 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126298886) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

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

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

The InChIKey is FZQVSCFBBHKIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Cl3FN3O3/c31-20-8-9-26-19(13-20)14-27(40-26)29-36-25-7-2-1-6-22(25)30(38)37(29)35-15-18-11-23(32)28(24(33)12-18)39-16-17-4-3-5-21(34)10-17/h1-15H,16H2.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 592.84 g/mol, XLogP of 8.37, 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-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).