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

C29H27BrClN3O5 — CID 126293070

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (PubChem CID 126293070) has the molecular formula C29H27BrClN3O5 and a molecular weight of 612.91 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
• PubChem CID: 126293070
• Molecular Formula: C29H27BrClN3O5
• Molecular Weight: 612.91 g/mol
• Exact Mass: 611.08
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H27BrClN3O5/c1-5-36-25-12-18(10-21(31)26(25)37-15-17-6-9-23-24(11-17)39-16-38-23)14-32-34-27(35)20-13-19(30)7-8-22(20)33-28(34)29(2,3)4/h6-14H,5,15-16H2,1-4H3
• InChIKey: XJCDXIUEAVTSDF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.91
LogP ≤ 5	6.70
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)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (CID 126293070) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is XJCDXIUEAVTSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN3O5/c1-5-36-25-12-18(10-21(31)26(25)37-15-17-6-9-23-24(11-17)39-16-38-23)14-32-34-27(35)20-13-19(30)7-8-22(20)33-28(34)29(2,3)4/h6-14H,5,15-16H2,1-4H3.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one has a molecular weight of 612.91 g/mol, XLogP of 6.70, 7 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)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126293070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).