3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one

C27H23BrIN3O5 — CID 126289030

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one (PubChem CID 126289030) has the molecular formula C27H23BrIN3O5 and a molecular weight of 676.31 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
• PubChem CID: 126289030
• Molecular Formula: C27H23BrIN3O5
• Molecular Weight: 676.31 g/mol
• Exact Mass: 674.99
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23BrIN3O5/c1-3-25-31-21-7-6-18(28)12-19(21)27(33)32(25)30-13-17-9-20(29)26(24(11-17)34-4-2)35-14-16-5-8-22-23(10-16)37-15-36-22/h5-13H,3-4,14-15H2,1-2H3
• InChIKey: PIDJQXSMIJJRRE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.31
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one (CID 126289030) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is PIDJQXSMIJJRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrIN3O5/c1-3-25-31-21-7-6-18(28)12-19(21)27(33)32(25)30-13-17-9-20(29)26(24(11-17)34-4-2)35-14-16-5-8-22-23(10-16)37-15-36-22/h5-13H,3-4,14-15H2,1-2H3.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one has a molecular weight of 676.31 g/mol, XLogP of 5.91, 8 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-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one is sourced from PubChem (CID 126289030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).