3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C35H31BrClN3O5 — CID 126280097

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126280097) has the molecular formula C35H31BrClN3O5 and a molecular weight of 689.01 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126280097
• Molecular Formula: C35H31BrClN3O5
• Molecular Weight: 689.01 g/mol
• Exact Mass: 687.11
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc(Br)c2OCc2ccc3c(c2)OCO3)cc1C(C)C
• InChI: InChI=1S/C35H31BrClN3O5/c1-5-42-31-12-21(4)27(16-26(31)20(2)3)34-39-29-9-7-6-8-25(29)35(41)40(34)38-17-23-14-24(37)15-28(36)33(23)43-18-22-10-11-30-32(13-22)45-19-44-30/h6-17,20H,5,18-19H2,1-4H3
• InChIKey: AJIPDAQRLJKBKU-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.01
LogP ≤ 5	8.50
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 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126280097) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc(Br)c2OCc2ccc3c(c2)OCO3)cc1C(C)C.

What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is AJIPDAQRLJKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrClN3O5/c1-5-42-31-12-21(4)27(16-26(31)20(2)3)34-39-29-9-7-6-8-25(29)35(41)40(34)38-17-23-14-24(37)15-28(36)33(23)43-18-22-10-11-30-32(13-22)45-19-44-30/h6-17,20H,5,18-19H2,1-4H3.

What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 689.01 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126280097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).