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

C32H21Br2N3O6 — CID 126305789

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126305789) has the molecular formula C32H21Br2N3O6 and a molecular weight of 703.34 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126305789
• Molecular Formula: C32H21Br2N3O6
• Molecular Weight: 703.34 g/mol
• Exact Mass: 700.98
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H21Br2N3O6/c1-39-26-14-20(28(33)29(34)30(26)40-16-18-10-11-24-25(12-18)42-17-41-24)15-35-37-31(27-13-19-6-2-5-9-23(19)43-27)36-22-8-4-3-7-21(22)32(37)38/h2-15H,16-17H2,1H3
• InChIKey: REFUBVKEMYAIDA-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 97.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.34
LogP ≤ 5	7.53
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)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one (CID 126305789) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is REFUBVKEMYAIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Br2N3O6/c1-39-26-14-20(28(33)29(34)30(26)40-16-18-10-11-24-25(12-18)42-17-41-24)15-35-37-31(27-13-19-6-2-5-9-23(19)43-27)36-22-8-4-3-7-21(22)32(37)38/h2-15H,16-17H2,1H3.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 703.34 g/mol, XLogP of 7.53, 7 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)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126305789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).