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

C25H28FIN2O6 — CID 5102391

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

5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 5102391) has the molecular formula C25H28FIN2O6 and a molecular weight of 598.41 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 5102391
• Molecular Formula: C25H28FIN2O6
• Molecular Weight: 598.41 g/mol
• Exact Mass: 598.10
• IUPAC Name: 5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(NCCc2cccc(F)c2)C1O
• InChI: InChI=1S/C25H28FIN2O6/c1-34-22-11-16(14-31)10-19(27)24(22)35-21-13-17(25(33)29-7-8-30)12-20(23(21)32)28-6-5-15-3-2-4-18(26)9-15/h2-4,9-11,13-14,20-21,23,28,30,32H,5-8,12H2,1H3,(H,29,33)
• InChIKey: KSHONSNQIPQIQE-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.41
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 5102391) is 5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(NCCc2cccc(F)c2)C1O.

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

The InChIKey is KSHONSNQIPQIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FIN2O6/c1-34-22-11-16(14-31)10-19(27)24(22)35-21-13-17(25(33)29-7-8-30)12-20(23(21)32)28-6-5-15-3-2-4-18(26)9-15/h2-4,9-11,13-14,20-21,23,28,30,32H,5-8,12H2,1H3,(H,29,33).

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

5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 598.41 g/mol, XLogP of 2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 5102391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).