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

C31H19Cl3IN3O4 — CID 126303171

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126303171) has the molecular formula C31H19Cl3IN3O4 and a molecular weight of 730.77 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126303171
• Molecular Formula: C31H19Cl3IN3O4
• Molecular Weight: 730.77 g/mol
• Exact Mass: 728.95
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H19Cl3IN3O4/c1-40-27-12-18(11-24(35)29(27)41-16-17-6-8-22(33)23(34)10-17)15-36-38-30(37-25-5-3-2-4-21(25)31(38)39)28-14-19-13-20(32)7-9-26(19)42-28/h2-15H,16H2,1H3
• InChIKey: VKHKPMOKMOHADN-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.77
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126303171) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is VKHKPMOKMOHADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl3IN3O4/c1-40-27-12-18(11-24(35)29(27)41-16-17-6-8-22(33)23(34)10-17)15-36-38-30(37-25-5-3-2-4-21(25)31(38)39)28-14-19-13-20(32)7-9-26(19)42-28/h2-15H,16H2,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 730.77 g/mol, XLogP of 8.84, 7 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-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126303171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).