4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide

C28H39IN2O9 — CID 5060142

About 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide (PubChem CID 5060142) has the molecular formula C28H39IN2O9 and a molecular weight of 674.53 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 5060142
• Molecular Formula: C28H39IN2O9
• Molecular Weight: 674.53 g/mol
• Exact Mass: 674.17
• IUPAC Name: 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CCCO2)C(=O)CCCC(C)=O)C1O
• InChI: InChI=1S/C28H39IN2O9/c1-17(34)5-3-7-25(35)31(15-20-6-4-10-39-20)22-13-19(28(37)30-8-9-32)14-23(26(22)36)40-27-21(29)11-18(16-33)12-24(27)38-2/h11-12,14,20,22-23,26,32-33,36H,3-10,13,15-16H2,1-2H3,(H,30,37)
• InChIKey: CJZORSIIYBADKE-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 154.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.53
LogP ≤ 5	1.47
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 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide (CID 5060142) is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CCCO2)C(=O)CCCC(C)=O)C1O.

What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide?

The InChIKey is CJZORSIIYBADKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39IN2O9/c1-17(34)5-3-7-25(35)31(15-20-6-4-10-39-20)22-13-19(28(37)30-8-9-32)14-23(26(22)36)40-27-21(29)11-18(16-33)12-24(27)38-2/h11-12,14,20,22-23,26,32-33,36H,3-10,13,15-16H2,1-2H3,(H,30,37).

What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide?

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide has a molecular weight of 674.53 g/mol, XLogP of 1.47, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 5060142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).