N-[(2,4-dichlorophenyl)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

C34H31Cl2IN2O9 — CID 4068183

About N-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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 4068183) has the molecular formula C34H31Cl2IN2O9 and a molecular weight of 809.44 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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: 4068183
• Molecular Formula: C34H31Cl2IN2O9
• Molecular Weight: 809.44 g/mol
• Exact Mass: 808.05
• IUPAC Name: N-[(2,4-dichlorophenyl)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)cc2Cl)C(=O)c2cc3cccc(OC)c3o2)C1O
• InChI: InChI=1S/C34H31Cl2IN2O9/c1-45-26-5-3-4-19-13-29(48-31(19)26)34(44)39(16-20-6-7-22(35)15-23(20)36)25-12-21(33(43)38-8-9-40)14-27(30(25)42)47-32-24(37)10-18(17-41)11-28(32)46-2/h3-7,10-11,13-15,17,25,27,30,40,42H,8-9,12,16H2,1-2H3,(H,38,43)
• InChIKey: JDZGTWYPJTYIDW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.44
LogP ≤ 5	5.43
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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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 4068183) is N-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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)cc2Cl)C(=O)c2cc3cccc(OC)c3o2)C1O.

What is the InChIKey of N-[(2,4-dichlorophenyl)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 JDZGTWYPJTYIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2IN2O9/c1-45-26-5-3-4-19-13-29(48-31(19)26)34(44)39(16-20-6-7-22(35)15-23(20)36)25-12-21(33(43)38-8-9-40)14-27(30(25)42)47-32-24(37)10-18(17-41)11-28(32)46-2/h3-7,10-11,13-15,17,25,27,30,40,42H,8-9,12,16H2,1-2H3,(H,38,43).

What are the key properties of N-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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 809.44 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)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 4068183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).