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

C31H35IN2O7 — CID 6717502

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

N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide (PubChem CID 6717502) has the molecular formula C31H35IN2O7 and a molecular weight of 674.53 g/mol. Its IUPAC name is N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
• PubChem CID: 6717502
• Molecular Formula: C31H35IN2O7
• Molecular Weight: 674.53 g/mol
• Exact Mass: 674.15
• IUPAC Name: N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
• SMILES: CCCCCCN(C(=O)c1cc2ccccc2oc1=O)C1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C31H35IN2O7/c1-2-3-4-9-15-34(30(38)22-17-20-10-5-7-12-25(20)41-31(22)39)24-18-21(29(37)33-14-16-35)19-27(28(24)36)40-26-13-8-6-11-23(26)32/h5-8,10-13,17,19,24,27-28,35-36H,2-4,9,14-16,18H2,1H3,(H,33,37)/t24?,27-,28-/m0/s1
• InChIKey: KGZGDISNGIGVOJ-ACFUZCEKSA-N
• XLogP: 4.04
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?

The IUPAC name of N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide (CID 6717502) is N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide.

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

The canonical SMILES for N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide is CCCCCCN(C(=O)c1cc2ccccc2oc1=O)C1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

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

The InChIKey is KGZGDISNGIGVOJ-ACFUZCEKSA-N. The full InChI is InChI=1S/C31H35IN2O7/c1-2-3-4-9-15-34(30(38)22-17-20-10-5-7-12-25(20)41-31(22)39)24-18-21(29(37)33-14-16-35)19-27(28(24)36)40-26-13-8-6-11-23(26)32/h5-8,10-13,17,19,24,27-28,35-36H,2-4,9,14-16,18H2,1H3,(H,33,37)/t24?,27-,28-/m0/s1.

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

N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide has a molecular weight of 674.53 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 6717502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).