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

C32H21Cl4N3O4 — CID 126281674

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126281674) has the molecular formula C32H21Cl4N3O4 and a molecular weight of 653.35 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126281674
• Molecular Formula: C32H21Cl4N3O4
• Molecular Weight: 653.35 g/mol
• Exact Mass: 651.03
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H21Cl4N3O4/c1-2-41-28-13-19(12-25(36)30(28)42-17-18-7-9-23(34)24(35)11-18)16-37-39-31(38-26-6-4-3-5-22(26)32(39)40)29-15-20-14-21(33)8-10-27(20)43-29/h3-16H,2,17H2,1H3
• InChIKey: JWSIQDRWNPHNJZ-UHFFFAOYSA-N
• XLogP: 9.28
• 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	653.35
LogP ≤ 5	9.28
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-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126281674) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is JWSIQDRWNPHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Cl4N3O4/c1-2-41-28-13-19(12-25(36)30(28)42-17-18-7-9-23(34)24(35)11-18)16-37-39-31(38-26-6-4-3-5-22(26)32(39)40)29-15-20-14-21(33)8-10-27(20)43-29/h3-16H,2,17H2,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 653.35 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126281674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).