5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C24H15BrCl3IN2O4 — CID 126022774

About 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126022774) has the molecular formula C24H15BrCl3IN2O4 and a molecular weight of 708.56 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• PubChem CID: 126022774
• Molecular Formula: C24H15BrCl3IN2O4
• Molecular Weight: 708.56 g/mol
• Exact Mass: 705.83
• IUPAC Name: 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H15BrCl3IN2O4/c1-33-20-6-13(5-18(28)23(20)34-11-12-2-3-16(26)17(27)4-12)10-30-31-24(32)21-8-14-7-15(25)9-19(29)22(14)35-21/h2-10H,11H2,1H3,(H,31,32)/b30-10-
• InChIKey: UXVXSDMKRIIBRB-TWUOJQIPSA-N
• XLogP: 8.11
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.56
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126022774) is 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The InChIKey is UXVXSDMKRIIBRB-TWUOJQIPSA-N. The full InChI is InChI=1S/C24H15BrCl3IN2O4/c1-33-20-6-13(5-18(28)23(20)34-11-12-2-3-16(26)17(27)4-12)10-30-31-24(32)21-8-14-7-15(25)9-19(29)22(14)35-21/h2-10H,11H2,1H3,(H,31,32)/b30-10-.

What are the key properties of 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 708.56 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).