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

C31H19Br2Cl2N3O4 — CID 126314278

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

3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126314278) has the molecular formula C31H19Br2Cl2N3O4 and a molecular weight of 728.22 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126314278
• Molecular Formula: C31H19Br2Cl2N3O4
• Molecular Weight: 728.22 g/mol
• Exact Mass: 724.91
• IUPAC Name: 3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C31H19Br2Cl2N3O4/c1-40-25-14-19(27(33)28(35)29(25)41-16-17-6-8-20(32)9-7-17)15-36-38-30(37-23-5-3-2-4-22(23)31(38)39)26-13-18-12-21(34)10-11-24(18)42-26/h2-15H,16H2,1H3
• InChIKey: WIELNFSUSSZJNV-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.22
LogP ≤ 5	9.11
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-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126314278) is 3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(Br)cc1.

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

The InChIKey is WIELNFSUSSZJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Br2Cl2N3O4/c1-40-25-14-19(27(33)28(35)29(25)41-16-17-6-8-20(32)9-7-17)15-36-38-30(37-23-5-3-2-4-22(23)31(38)39)26-13-18-12-21(34)10-11-24(18)42-26/h2-15H,16H2,1H3.

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

3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 728.22 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126314278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).