2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

C32H21Br4N3O4 — CID 126289243

About 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289243) has the molecular formula C32H21Br4N3O4 and a molecular weight of 831.15 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126289243
• Molecular Formula: C32H21Br4N3O4
• Molecular Weight: 831.15 g/mol
• Exact Mass: 826.83
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C32H21Br4N3O4/c1-2-41-26-14-20(28(35)29(36)30(26)42-17-19-11-12-21(33)15-23(19)34)16-37-39-31(27-13-18-7-3-6-10-25(18)43-27)38-24-9-5-4-8-22(24)32(39)40/h3-16H,2,17H2,1H3
• InChIKey: QKKPGEVOWPAEGO-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.15
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126289243) is 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is QKKPGEVOWPAEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Br4N3O4/c1-2-41-26-14-20(28(35)29(36)30(26)42-17-19-11-12-21(33)15-23(19)34)16-37-39-31(27-13-18-7-3-6-10-25(18)43-27)38-24-9-5-4-8-22(24)32(39)40/h3-16H,2,17H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 831.15 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).