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

C29H30F3IN2O9 — CID 4548918

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

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide (PubChem CID 4548918) has the molecular formula C29H30F3IN2O9 and a molecular weight of 734.46 g/mol. Its IUPAC name is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 4548918
• Molecular Formula: C29H30F3IN2O9
• Molecular Weight: 734.46 g/mol
• Exact Mass: 734.09
• IUPAC Name: N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC(F)(F)F)C(=O)c2cc3cccc(OC)c3o2)C1O
• InChI: InChI=1S/C29H30F3IN2O9/c1-41-20-5-3-4-16-11-23(44-25(16)20)28(40)35(14-29(30,31)32)19-10-17(27(39)34-6-7-36)12-21(24(19)38)43-26-18(33)8-15(13-37)9-22(26)42-2/h3-5,8-9,11-12,19,21,24,36-38H,6-7,10,13-14H2,1-2H3,(H,34,39)
• InChIKey: PLJYVTXTXGQRMM-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 150.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.46
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide (CID 4548918) is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC(F)(F)F)C(=O)c2cc3cccc(OC)c3o2)C1O.

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

The InChIKey is PLJYVTXTXGQRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3IN2O9/c1-41-20-5-3-4-16-11-23(44-25(16)20)28(40)35(14-29(30,31)32)19-10-17(27(39)34-6-7-36)12-21(24(19)38)43-26-18(33)8-15(13-37)9-22(26)42-2/h3-5,8-9,11-12,19,21,24,36-38H,6-7,10,13-14H2,1-2H3,(H,34,39).

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

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide has a molecular weight of 734.46 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4548918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).