3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

C32H32BrN3O5 — CID 126305487

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (PubChem CID 126305487) has the molecular formula C32H32BrN3O5 and a molecular weight of 618.53 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
• PubChem CID: 126305487
• Molecular Formula: C32H32BrN3O5
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.15
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H32BrN3O5/c1-6-8-22-13-21(15-28(38-7-2)29(22)39-18-20-9-12-26-27(14-20)41-19-40-26)17-34-36-30(37)24-16-23(33)10-11-25(24)35-31(36)32(3,4)5/h6,9-17H,1,7-8,18-19H2,2-5H3
• InChIKey: ZJIQTDGPJIGEJI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (CID 126305487) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is ZJIQTDGPJIGEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O5/c1-6-8-22-13-21(15-28(38-7-2)29(22)39-18-20-9-12-26-27(14-20)41-19-40-26)17-34-36-30(37)24-16-23(33)10-11-25(24)35-31(36)32(3,4)5/h6,9-17H,1,7-8,18-19H2,2-5H3.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one has a molecular weight of 618.53 g/mol, XLogP of 6.77, 9 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-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126305487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).