2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one

C31H18Br3Cl2N3O4 — CID 126289266

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289266) has the molecular formula C31H18Br3Cl2N3O4 and a molecular weight of 807.12 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126289266
• Molecular Formula: C31H18Br3Cl2N3O4
• Molecular Weight: 807.12 g/mol
• Exact Mass: 802.82
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H18Br3Cl2N3O4/c1-41-25-12-18(27(33)28(34)29(25)42-15-16-6-8-20(35)13-22(16)36)14-37-39-30(38-23-5-3-2-4-21(23)31(39)40)26-11-17-10-19(32)7-9-24(17)43-26/h2-14H,15H2,1H3
• InChIKey: QLAOVWNAZCRCDS-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.12
LogP ≤ 5	9.87
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-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126289266) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is QLAOVWNAZCRCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Br3Cl2N3O4/c1-41-25-12-18(27(33)28(34)29(25)42-15-16-6-8-20(35)13-22(16)36)14-37-39-30(38-23-5-3-2-4-21(23)31(39)40)26-11-17-10-19(32)7-9-24(17)43-26/h2-14H,15H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 807.12 g/mol, XLogP of 9.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).