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

C31H37IN2O8 — CID 4557927

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

3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide (PubChem CID 4557927) has the molecular formula C31H37IN2O8 and a molecular weight of 692.55 g/mol. Its IUPAC name is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide
• PubChem CID: 4557927
• Molecular Formula: C31H37IN2O8
• Molecular Weight: 692.55 g/mol
• Exact Mass: 692.16
• IUPAC Name: 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide
• SMILES: CCC=CC(=O)N(CCc1ccccc1OC)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C31H37IN2O8/c1-4-5-10-28(37)34(13-11-21-8-6-7-9-25(21)40-2)24-17-22(31(39)33-12-14-35)18-26(29(24)38)42-30-23(32)15-20(19-36)16-27(30)41-3/h5-10,15-16,18-19,24,26,29,35,38H,4,11-14,17H2,1-3H3,(H,33,39)
• InChIKey: JCIDJIJJXBSBEC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide?

The IUPAC name of 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide (CID 4557927) is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]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)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide?

The canonical SMILES for 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide is CCC=CC(=O)N(CCc1ccccc1OC)C1CC(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)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide?

The InChIKey is JCIDJIJJXBSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37IN2O8/c1-4-5-10-28(37)34(13-11-21-8-6-7-9-25(21)40-2)24-17-22(31(39)33-12-14-35)18-26(29(24)38)42-30-23(32)15-20(19-36)16-27(30)41-3/h5-10,15-16,18-19,24,26,29,35,38H,4,11-14,17H2,1-3H3,(H,33,39).

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

3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide has a molecular weight of 692.55 g/mol, XLogP of 3.07, 14 rotatable bonds, 3 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)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 4557927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).