ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate

C24H36FNO5S — CID 22970251

IUPACethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)CSc1ccc(F)cc1
InChIInChI=1S/C24H36FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-21,23,27-28,30H,2-8,11,14-16H2,1H3/b26-22-
InChIKeyVSTBUOWAFBMTTF-ROMGYVFFSA-N
MW469.62 g/mol
LogP4.79
Rot. Bonds14

About ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate

ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate (PubChem CID 22970251) has the molecular formula C24H36FNO5S and a molecular weight of 469.62 g/mol. Its IUPAC name is ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate
PubChem CID22970251
Molecular FormulaC24H36FNO5S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Nameethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)CSc1ccc(F)cc1
InChIInChI=1S/C24H36FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-21,23,27-28,30H,2-8,11,14-16H2,1H3/b26-22-
InChIKeyVSTBUOWAFBMTTF-ROMGYVFFSA-N
XLogP4.79
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate
CID 22970249
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate
CID 21401619
7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22970228
7-[(3Z)-2-[6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22085182
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59075700
7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 58654714
N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate
CID 172953609
propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71073553
ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
CID 82776433
7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid
CID 58654676

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate (CID 22970251) is ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate is CCOC(=O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)CSc1ccc(F)cc1.
What is the InChIKey of ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate?
The InChIKey is VSTBUOWAFBMTTF-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H36FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-21,23,27-28,30H,2-8,11,14-16H2,1H3/b26-22-.
What are the key properties of ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate?
ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate has a molecular weight of 469.62 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate is sourced from PubChem (CID 22970251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).