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

C29H25BrClN3O4 — CID 126282077

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

3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126282077) has the molecular formula C29H25BrClN3O4 and a molecular weight of 594.89 g/mol. Its IUPAC name is 3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126282077
• Molecular Formula: C29H25BrClN3O4
• Molecular Weight: 594.89 g/mol
• Exact Mass: 593.07
• IUPAC Name: 3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(C)(C)C
• InChI: InChI=1S/C29H25BrClN3O4/c1-29(2,3)16-37-25-14-21(30)18(13-24(25)36-4)15-32-34-27(33-22-8-6-5-7-20(22)28(34)35)26-12-17-11-19(31)9-10-23(17)38-26/h5-15H,16H2,1-4H3
• InChIKey: MVXYEKUOGITDMP-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.89
LogP ≤ 5	7.54
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-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126282077) is 3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(C)(C)C.

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

The InChIKey is MVXYEKUOGITDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrClN3O4/c1-29(2,3)16-37-25-14-21(30)18(13-24(25)36-4)15-32-34-27(33-22-8-6-5-7-20(22)28(34)35)26-12-17-11-19(31)9-10-23(17)38-26/h5-15H,16H2,1-4H3.

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

3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 594.89 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126282077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).