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

C31H22BrN3O3 — CID 126280299

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

2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126280299) has the molecular formula C31H22BrN3O3 and a molecular weight of 564.44 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126280299
• Molecular Formula: C31H22BrN3O3
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.08
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(COc2ccc(Br)cc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C31H22BrN3O3/c1-20-7-6-8-21(15-20)19-37-27-14-13-24(32)16-23(27)18-33-35-30(29-17-22-9-2-5-12-28(22)38-29)34-26-11-4-3-10-25(26)31(35)36/h2-18H,19H2,1H3
• InChIKey: BSFMMTPWLBWIHE-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	7.34
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-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126280299) is 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is Cc1cccc(COc2ccc(Br)cc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1.

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

The InChIKey is BSFMMTPWLBWIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrN3O3/c1-20-7-6-8-21(15-20)19-37-27-14-13-24(32)16-23(27)18-33-35-30(29-17-22-9-2-5-12-28(22)38-29)34-26-11-4-3-10-25(26)31(35)36/h2-18H,19H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 564.44 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126280299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).