3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one

C29H27Br2N3O5 — CID 126318421

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one (PubChem CID 126318421) has the molecular formula C29H27Br2N3O5 and a molecular weight of 657.36 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
• PubChem CID: 126318421
• Molecular Formula: C29H27Br2N3O5
• Molecular Weight: 657.36 g/mol
• Exact Mass: 655.03
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccc3c(c2)OCO3)cc1Br
• InChI: InChI=1S/C29H27Br2N3O5/c1-3-5-6-28-33-23-9-8-20(30)13-21(23)29(35)34(28)32-15-19-12-26(36-4-2)27(14-22(19)31)37-16-18-7-10-24-25(11-18)39-17-38-24/h7-15H,3-6,16-17H2,1-2H3
• InChIKey: KMGCIHLDYWOHEN-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.36
LogP ≤ 5	6.85
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-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one (CID 126318421) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccc3c(c2)OCO3)cc1Br.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

The InChIKey is KMGCIHLDYWOHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Br2N3O5/c1-3-5-6-28-33-23-9-8-20(30)13-21(23)29(35)34(28)32-15-19-12-26(36-4-2)27(14-22(19)31)37-16-18-7-10-24-25(11-18)39-17-38-24/h7-15H,3-6,16-17H2,1-2H3.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one has a molecular weight of 657.36 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one is sourced from PubChem (CID 126318421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).