N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide

About N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide

N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide (PubChem CID 6719762) has the molecular formula C29H32FIN2O8 and a molecular weight of 682.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name	N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide
PubChem CID	6719762
Molecular Formula	C29H32FIN2O8
Molecular Weight	682.48 g/mol
Exact Mass	682.12
IUPAC Name	N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide
SMILES	COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccc(F)cc2)C(=O)C2CCCO2)[C@@H]1O
InChI	InChI=1S/C29H32FIN2O8/c1-39-25-12-18(16-35)11-21(31)27(25)41-24-14-19(28(37)32-8-9-34)13-22(26(24)36)33(29(38)23-3-2-10-40-23)15-17-4-6-20(30)7-5-17/h4-7,11-12,14,16,22-24,26,34,36H,2-3,8-10,13,15H2,1H3,(H,32,37)/t22-,23?,24+,26+/m1/s1
InChIKey	SSUBKXWQOKBVIO-ZHXRIMKLSA-N
XLogP	2.37
TPSA	134.63 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.48
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide (CID 6719762) is N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccc(F)cc2)C(=O)C2CCCO2)[C@@H]1O.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The InChIKey is SSUBKXWQOKBVIO-ZHXRIMKLSA-N. The full InChI is InChI=1S/C29H32FIN2O8/c1-39-25-12-18(16-35)11-21(31)27(25)41-24-14-19(28(37)32-8-9-34)13-22(26(24)36)33(29(38)23-3-2-10-40-23)15-17-4-6-20(30)7-5-17/h4-7,11-12,14,16,22-24,26,34,36H,2-3,8-10,13,15H2,1H3,(H,32,37)/t22-,23?,24+,26+/m1/s1.

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide has a molecular weight of 682.48 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide is sourced from PubChem (CID 6719762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).