N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide

C34H32ClIN2O9 — CID 5055112

About N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide

N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 5055112) has the molecular formula C34H32ClIN2O9 and a molecular weight of 774.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 5055112
• Molecular Formula: C34H32ClIN2O9
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.08
• IUPAC Name: N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccc(Cl)cc2)C(=O)c2cc3cccc(OC)c3o2)C1O
• InChI: InChI=1S/C34H32ClIN2O9/c1-44-26-5-3-4-21-15-29(47-31(21)26)34(43)38(17-19-6-8-23(35)9-7-19)25-14-22(33(42)37-10-11-39)16-27(30(25)41)46-32-24(36)12-20(18-40)13-28(32)45-2/h3-9,12-13,15-16,18,25,27,30,39,41H,10-11,14,17H2,1-2H3,(H,37,42)
• InChIKey: LUUFPZLONXQBAP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.99
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (CID 5055112) is N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccc(Cl)cc2)C(=O)c2cc3cccc(OC)c3o2)C1O.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is LUUFPZLONXQBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClIN2O9/c1-44-26-5-3-4-21-15-29(47-31(21)26)34(43)38(17-19-6-8-23(35)9-7-19)25-14-22(33(42)37-10-11-39)16-27(30(25)41)46-32-24(36)12-20(18-40)13-28(32)45-2/h3-9,12-13,15-16,18,25,27,30,39,41H,10-11,14,17H2,1-2H3,(H,37,42).

What are the key properties of N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide?

N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 774.99 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5055112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).