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

C32H22BrCl2N3O5 — CID 126302846

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126302846) has the molecular formula C32H22BrCl2N3O5 and a molecular weight of 679.35 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126302846
• Molecular Formula: C32H22BrCl2N3O5
• Molecular Weight: 679.35 g/mol
• Exact Mass: 677.01
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H22BrCl2N3O5/c1-40-27-12-19(13-28(41-2)30(27)42-17-18-7-9-23(34)24(35)11-18)16-36-38-31(37-25-6-4-3-5-22(25)32(38)39)29-15-20-14-21(33)8-10-26(20)43-29/h3-16H,17H2,1-2H3
• InChIKey: QYZFHYGWKPQFQD-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 88.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.35
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126302846) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is QYZFHYGWKPQFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrCl2N3O5/c1-40-27-12-19(13-28(41-2)30(27)42-17-18-7-9-23(34)24(35)11-18)16-36-38-31(37-25-6-4-3-5-22(25)32(38)39)29-15-20-14-21(33)8-10-26(20)43-29/h3-16H,17H2,1-2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 679.35 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126302846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).