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

C29H37IN2O8 — CID 3428220

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

5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 3428220) has the molecular formula C29H37IN2O8 and a molecular weight of 668.52 g/mol. Its IUPAC name is 5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 3428220
• Molecular Formula: C29H37IN2O8
• Molecular Weight: 668.52 g/mol
• Exact Mass: 668.16
• IUPAC Name: 5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: C=CCCCCC(=O)N(Cc1ccoc1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C29H37IN2O8/c1-3-4-5-6-7-26(35)32(16-19-8-11-39-18-19)23-14-21(29(37)31-9-10-33)15-24(27(23)36)40-28-22(30)12-20(17-34)13-25(28)38-2/h3,8,11-13,15,18,23-24,27,33-34,36H,1,4-7,9-10,14,16-17H2,2H3,(H,31,37)
• InChIKey: WVLARGGIRKGRTG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 141.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 3428220) is 5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is C=CCCCCC(=O)N(Cc1ccoc1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

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

The InChIKey is WVLARGGIRKGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37IN2O8/c1-3-4-5-6-7-26(35)32(16-19-8-11-39-18-19)23-14-21(29(37)31-9-10-33)15-24(27(23)36)40-28-22(30)12-20(17-34)13-25(28)38-2/h3,8,11-13,15,18,23-24,27,33-34,36H,1,4-7,9-10,14,16-17H2,2H3,(H,31,37).

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

5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 668.52 g/mol, XLogP of 3.08, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[furan-3-ylmethyl(hept-6-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 3428220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).