N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide

C29H34ClIN2O8 — CID 3339286

About N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide

N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide (PubChem CID 3339286) has the molecular formula C29H34ClIN2O8 and a molecular weight of 700.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide
• PubChem CID: 3339286
• Molecular Formula: C29H34ClIN2O8
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.10
• IUPAC Name: N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccc(Cl)cc2)C(=O)C2CCCO2)C1O
• InChI: InChI=1S/C29H34ClIN2O8/c1-39-25-12-18(16-35)11-21(31)27(25)41-24-14-19(28(37)32-8-9-34)13-22(26(24)36)33(29(38)23-3-2-10-40-23)15-17-4-6-20(30)7-5-17/h4-7,11-12,14,22-24,26,34-36H,2-3,8-10,13,15-16H2,1H3,(H,32,37)
• InChIKey: KZRMPCANXSHRPV-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide (CID 3339286) is N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccc(Cl)cc2)C(=O)C2CCCO2)C1O.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The InChIKey is KZRMPCANXSHRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClIN2O8/c1-39-25-12-18(16-35)11-21(31)27(25)41-24-14-19(28(37)32-8-9-34)13-22(26(24)36)33(29(38)23-3-2-10-40-23)15-17-4-6-20(30)7-5-17/h4-7,11-12,14,22-24,26,34-36H,2-3,8-10,13,15-16H2,1H3,(H,32,37).

What are the key properties of N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide?

N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide has a molecular weight of 700.95 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide is sourced from PubChem (CID 3339286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).