3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one

C33H24BrN3O6 — CID 126303140

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126303140) has the molecular formula C33H24BrN3O6 and a molecular weight of 638.47 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126303140
• Molecular Formula: C33H24BrN3O6
• Molecular Weight: 638.47 g/mol
• Exact Mass: 637.08
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H24BrN3O6/c1-2-39-29-15-22(24(34)16-30(29)40-18-20-11-12-27-28(13-20)42-19-41-27)17-35-37-32(31-14-21-7-3-6-10-26(21)43-31)36-25-9-5-4-8-23(25)33(37)38/h3-17H,2,18-19H2,1H3
• InChIKey: VGVAFUNOAMQJHL-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 97.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.47
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-2-(1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one (CID 126303140) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2.

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

The InChIKey is VGVAFUNOAMQJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrN3O6/c1-2-39-29-15-22(24(34)16-30(29)40-18-20-11-12-27-28(13-20)42-19-41-27)17-35-37-32(31-14-21-7-3-6-10-26(21)43-31)36-25-9-5-4-8-23(25)33(37)38/h3-17H,2,18-19H2,1H3.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 638.47 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126303140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).