3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide

C32H39IN2O9 — CID 4183745

About 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide

3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 4183745) has the molecular formula C32H39IN2O9 and a molecular weight of 722.57 g/mol. Its IUPAC name is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 4183745
• Molecular Formula: C32H39IN2O9
• Molecular Weight: 722.57 g/mol
• Exact Mass: 722.17
• IUPAC Name: 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide
• SMILES: COc1cccc(CCN(C(=O)CCCC(C)=O)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)C2O)c1
• InChI: InChI=1S/C32H39IN2O9/c1-20(38)6-4-9-29(39)35(12-10-21-7-5-8-24(14-21)42-2)26-17-23(32(41)34-11-13-36)18-27(30(26)40)44-31-25(33)15-22(19-37)16-28(31)43-3/h5,7-8,14-16,18-19,26-27,30,36,40H,4,6,9-13,17H2,1-3H3,(H,34,41)
• InChIKey: HZHIFQHMVVSANS-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.57
LogP ≤ 5	2.87
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 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide (CID 4183745) is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide.

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

The canonical SMILES for 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide is COc1cccc(CCN(C(=O)CCCC(C)=O)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)C2O)c1.

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

The InChIKey is HZHIFQHMVVSANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39IN2O9/c1-20(38)6-4-9-29(39)35(12-10-21-7-5-8-24(14-21)42-2)26-17-23(32(41)34-11-13-36)18-27(30(26)40)44-31-25(33)15-22(19-37)16-28(31)43-3/h5,7-8,14-16,18-19,26-27,30,36,40H,4,6,9-13,17H2,1-3H3,(H,34,41).

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

3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 722.57 g/mol, XLogP of 2.87, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(5-oxohexanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 4183745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).