N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide

C33H37IN2O9 — CID 5228126

About N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide

N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide (PubChem CID 5228126) has the molecular formula C33H37IN2O9 and a molecular weight of 732.57 g/mol. Its IUPAC name is N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide
• PubChem CID: 5228126
• Molecular Formula: C33H37IN2O9
• Molecular Weight: 732.57 g/mol
• Exact Mass: 732.15
• IUPAC Name: N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide
• SMILES: CCCCCCN(C(=O)c1cc2ccccc2oc1=O)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C33H37IN2O9/c1-3-4-5-8-12-36(32(41)23-16-21-9-6-7-10-26(21)45-33(23)42)25-17-22(31(40)35-11-13-37)18-27(29(25)39)44-30-24(34)14-20(19-38)15-28(30)43-2/h6-7,9-10,14-16,18-19,25,27,29,37,39H,3-5,8,11-13,17H2,1-2H3,(H,35,40)
• InChIKey: UBGPQOMAFRRJMT-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.57
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide?

The IUPAC name of N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide (CID 5228126) is N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide?

The canonical SMILES for N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide is CCCCCCN(C(=O)c1cc2ccccc2oc1=O)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

What is the InChIKey of N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide?

The InChIKey is UBGPQOMAFRRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37IN2O9/c1-3-4-5-8-12-36(32(41)23-16-21-9-6-7-10-26(21)45-33(23)42)25-17-22(31(40)35-11-13-37)18-27(29(25)39)44-30-24(34)14-20(19-38)15-28(30)43-2/h6-7,9-10,14-16,18-19,25,27,29,37,39H,3-5,8,11-13,17H2,1-2H3,(H,35,40).

What are the key properties of N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide?

N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide has a molecular weight of 732.57 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5228126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).