N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide

C35H35IN2O9 — CID 3687032

About N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide (PubChem CID 3687032) has the molecular formula C35H35IN2O9 and a molecular weight of 754.57 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
• PubChem CID: 3687032
• Molecular Formula: C35H35IN2O9
• Molecular Weight: 754.57 g/mol
• Exact Mass: 754.14
• IUPAC Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
• SMILES: COc1ccc(OC)c(CCN(C(=O)c2cc3ccccc3oc2=O)C2CC(C(=O)NCCO)=CC(Oc3ccccc3I)C2O)c1
• InChI: InChI=1S/C35H35IN2O9/c1-44-24-11-12-28(45-2)22(17-24)13-15-38(34(42)25-18-21-7-3-5-9-29(21)47-35(25)43)27-19-23(33(41)37-14-16-39)20-31(32(27)40)46-30-10-6-4-8-26(30)36/h3-12,17-18,20,27,31-32,39-40H,13-16,19H2,1-2H3,(H,37,41)
• InChIKey: OTLPYNHWARQSLB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?

The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide (CID 3687032) is N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?

The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide is COc1ccc(OC)c(CCN(C(=O)c2cc3ccccc3oc2=O)C2CC(C(=O)NCCO)=CC(Oc3ccccc3I)C2O)c1.

What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?

The InChIKey is OTLPYNHWARQSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35IN2O9/c1-44-24-11-12-28(45-2)22(17-24)13-15-38(34(42)25-18-21-7-3-5-9-29(21)47-35(25)43)27-19-23(33(41)37-14-16-39)20-31(32(27)40)46-30-10-6-4-8-26(30)36/h3-12,17-18,20,27,31-32,39-40H,13-16,19H2,1-2H3,(H,37,41).

What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?

N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide has a molecular weight of 754.57 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3687032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).