N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide

C31H35IN2O8 — CID 6717562

About N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide (PubChem CID 6717562) has the molecular formula C31H35IN2O8 and a molecular weight of 690.53 g/mol. Its IUPAC name is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide
• PubChem CID: 6717562
• Molecular Formula: C31H35IN2O8
• Molecular Weight: 690.53 g/mol
• Exact Mass: 690.14
• IUPAC Name: N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide
• SMILES: CC(C)OCCCN(C(=O)c1cc2ccccc2oc1=O)C1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C31H35IN2O8/c1-19(2)40-15-7-13-34(30(38)22-16-20-8-3-5-10-25(20)42-31(22)39)24-17-21(29(37)33-12-14-35)18-27(28(24)36)41-26-11-6-4-9-23(26)32/h3-6,8-11,16,18-19,24,27-28,35-36H,7,12-15,17H2,1-2H3,(H,33,37)/t24?,27-,28-/m0/s1
• InChIKey: AHHJMZJFSOVVAE-ACFUZCEKSA-N
• XLogP: 3.27
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide?

The IUPAC name of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide (CID 6717562) is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide.

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

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

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

The InChIKey is AHHJMZJFSOVVAE-ACFUZCEKSA-N. The full InChI is InChI=1S/C31H35IN2O8/c1-19(2)40-15-7-13-34(30(38)22-16-20-8-3-5-10-25(20)42-31(22)39)24-17-21(29(37)33-12-14-35)18-27(28(24)36)41-26-11-6-4-9-23(26)32/h3-6,8-11,16,18-19,24,27-28,35-36H,7,12-15,17H2,1-2H3,(H,33,37)/t24?,27-,28-/m0/s1.

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

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide has a molecular weight of 690.53 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide is sourced from PubChem (CID 6717562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).