N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide

C37H41IN2O11 — CID 4586143

About N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 4586143) has the molecular formula C37H41IN2O11 and a molecular weight of 816.64 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 4586143
• Molecular Formula: C37H41IN2O11
• Molecular Weight: 816.64 g/mol
• Exact Mass: 816.18
• IUPAC Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(OC)c(CCN(C(=O)c2cc3cccc(OC)c3o2)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(CO)cc3OC)C2O)c1
• InChI: InChI=1S/C37H41IN2O11/c1-46-25-8-9-28(47-2)22(16-25)10-12-40(37(45)32-18-23-6-5-7-29(48-3)34(23)51-32)27-17-24(36(44)39-11-13-41)19-30(33(27)43)50-35-26(38)14-21(20-42)15-31(35)49-4/h5-9,14-16,18-19,27,30,33,41-43H,10-13,17,20H2,1-4H3,(H,39,44)
• InChIKey: GJTCJSBEDVDTEU-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 169.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (CID 4586143) is N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is COc1ccc(OC)c(CCN(C(=O)c2cc3cccc(OC)c3o2)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(CO)cc3OC)C2O)c1.

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

The InChIKey is GJTCJSBEDVDTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41IN2O11/c1-46-25-8-9-28(47-2)22(16-25)10-12-40(37(45)32-18-23-6-5-7-29(48-3)34(23)51-32)27-17-24(36(44)39-11-13-41)19-30(33(27)43)50-35-26(38)14-21(20-42)15-31(35)49-4/h5-9,14-16,18-19,27,30,33,41-43H,10-13,17,20H2,1-4H3,(H,39,44).

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

N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 816.64 g/mol, XLogP of 3.86, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4586143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).