N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide

C27H30FIN2O6 — CID 4065847

About N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide

N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide (PubChem CID 4065847) has the molecular formula C27H30FIN2O6 and a molecular weight of 624.45 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
• PubChem CID: 4065847
• Molecular Formula: C27H30FIN2O6
• Molecular Weight: 624.45 g/mol
• Exact Mass: 624.11
• IUPAC Name: N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
• SMILES: O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(Cc2ccccc2F)C(=O)C2CCCO2)C1
• InChI: InChI=1S/C27H30FIN2O6/c28-19-7-2-1-6-17(19)16-31(27(35)23-10-5-13-36-23)21-14-18(26(34)30-11-12-32)15-24(25(21)33)37-22-9-4-3-8-20(22)29/h1-4,6-9,15,21,23-25,32-33H,5,10-14,16H2,(H,30,34)
• InChIKey: BFEBATAZEXDKID-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The IUPAC name of N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide (CID 4065847) is N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide.

What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide is O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(Cc2ccccc2F)C(=O)C2CCCO2)C1.

What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The InChIKey is BFEBATAZEXDKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FIN2O6/c28-19-7-2-1-6-17(19)16-31(27(35)23-10-5-13-36-23)21-14-18(26(34)30-11-12-32)15-24(25(21)33)37-22-9-4-3-8-20(22)29/h1-4,6-9,15,21,23-25,32-33H,5,10-14,16H2,(H,30,34).

What are the key properties of N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide has a molecular weight of 624.45 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide is sourced from PubChem (CID 4065847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).