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

C26H31IN2O7 — CID 4118597

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

3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide (PubChem CID 4118597) has the molecular formula C26H31IN2O7 and a molecular weight of 610.45 g/mol. Its IUPAC name is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide
• PubChem CID: 4118597
• Molecular Formula: C26H31IN2O7
• Molecular Weight: 610.45 g/mol
• Exact Mass: 610.12
• IUPAC Name: 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide
• SMILES: COc1ccccc1CCNC1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C26H31IN2O7/c1-34-21-6-4-3-5-17(21)7-8-28-20-13-18(26(33)29-9-10-30)14-22(24(20)32)36-25-19(27)11-16(15-31)12-23(25)35-2/h3-6,11-12,14-15,20,22,24,28,30,32H,7-10,13H2,1-2H3,(H,29,33)
• InChIKey: LQTOIDZMFAKWEA-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.45
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide?

The IUPAC name of 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide (CID 4118597) is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide.

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

The canonical SMILES for 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide is COc1ccccc1CCNC1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

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

The InChIKey is LQTOIDZMFAKWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31IN2O7/c1-34-21-6-4-3-5-17(21)7-8-28-20-13-18(26(33)29-9-10-30)14-22(24(20)32)36-25-19(27)11-16(15-31)12-23(25)35-2/h3-6,11-12,14-15,20,22,24,28,30,32H,7-10,13H2,1-2H3,(H,29,33).

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

3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide has a molecular weight of 610.45 g/mol, XLogP of 1.87, 12 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 4118597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).