7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid

C25H37F2NO5 — CID 22085174

IUPAC7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid
SMILESCCO/N=C1\CC(O)C(CCCCCCC(=O)O)C1CCC(O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C25H37F2NO5/c1-2-33-28-23-16-24(30)22(7-5-3-4-6-8-25(31)32)21(23)12-11-20(29)10-9-17-13-18(26)15-19(27)14-17/h13-15,20-22,24,29-30H,2-12,16H2,1H3,(H,31,32)/b28-23+
InChIKeyGOLMTAUUAZRKGL-WEMUOSSPSA-N
MW469.57 g/mol
LogP4.85
Rot. Bonds15

About 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid

7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid (PubChem CID 22085174) has the molecular formula C25H37F2NO5 and a molecular weight of 469.57 g/mol. Its IUPAC name is 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid
PubChem CID22085174
Molecular FormulaC25H37F2NO5
Molecular Weight469.57 g/mol
Exact Mass469.26
IUPAC Name7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid
SMILESCCO/N=C1\CC(O)C(CCCCCCC(=O)O)C1CCC(O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C25H37F2NO5/c1-2-33-28-23-16-24(30)22(7-5-3-4-6-8-25(31)32)21(23)12-11-20(29)10-9-17-13-18(26)15-19(27)14-17/h13-15,20-22,24,29-30H,2-12,16H2,1H3,(H,31,32)/b28-23+
InChIKeyGOLMTAUUAZRKGL-WEMUOSSPSA-N
XLogP4.85
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid
CID 58654676
8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one
CID 22085204
7-[(3Z)-2-[6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22085182
7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22970236
7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22970228
7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 58654714
7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid
CID 172958818
7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 172961845
ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate
CID 22970251
7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid
CID 67000883
methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate
CID 58654664
ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59075700

Frequently Asked Questions

What is the IUPAC name of 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid (CID 22085174) is 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid is CCO/N=C1\CC(O)C(CCCCCCC(=O)O)C1CCC(O)CCc1cc(F)cc(F)c1.
What is the InChIKey of 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid?
The InChIKey is GOLMTAUUAZRKGL-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H37F2NO5/c1-2-33-28-23-16-24(30)22(7-5-3-4-6-8-25(31)32)21(23)12-11-20(29)10-9-17-13-18(26)15-19(27)14-17/h13-15,20-22,24,29-30H,2-12,16H2,1H3,(H,31,32)/b28-23+.
What are the key properties of 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid?
7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid has a molecular weight of 469.57 g/mol, XLogP of 4.85, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E)-2-[5-(3,5-difluorophenyl)-3-hydroxypentyl]-3-ethoxyimino-5-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 22085174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).