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

C31H20BrCl2N3O4 — CID 126304742

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

3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126304742) has the molecular formula C31H20BrCl2N3O4 and a molecular weight of 649.33 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126304742
• Molecular Formula: C31H20BrCl2N3O4
• Molecular Weight: 649.33 g/mol
• Exact Mass: 647.00
• IUPAC Name: 3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3OCc3ccc(Cl)cc3Cl)cc12
• InChI: InChI=1S/C31H20BrCl2N3O4/c1-39-27-7-4-8-28-23(27)15-29(41-28)30-36-25-6-3-2-5-22(25)31(38)37(30)35-16-19-13-20(32)10-12-26(19)40-17-18-9-11-21(33)14-24(18)34/h2-16H,17H2,1H3
• InChIKey: OUVQJAVJWHXHPG-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.33
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126304742) is 3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3OCc3ccc(Cl)cc3Cl)cc12.

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

The InChIKey is OUVQJAVJWHXHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrCl2N3O4/c1-39-27-7-4-8-28-23(27)15-29(41-28)30-36-25-6-3-2-5-22(25)31(38)37(30)35-16-19-13-20(32)10-12-26(19)40-17-18-9-11-21(33)14-24(18)34/h2-16H,17H2,1H3.

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

3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 649.33 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126304742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).