7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid

C22H31F2NO6 — CID 22970228

IUPAC7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)COc1ccc(F)cc1F
InChIInChI=1S/C22H31F2NO6/c23-14-7-10-21(18(24)11-14)31-13-15(26)8-9-16-17(20(27)12-19(16)25-30)5-3-1-2-4-6-22(28)29/h7,10-11,15-17,20,26-27,30H,1-6,8-9,12-13H2,(H,28,29)/b25-19-
InChIKeyFSKUTIUJCWLLKH-PLRJNAJWSA-N
MW443.49 g/mol
LogP3.74
Rot. Bonds13

About 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid

7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid (PubChem CID 22970228) has the molecular formula C22H31F2NO6 and a molecular weight of 443.49 g/mol. Its IUPAC name is 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
PubChem CID22970228
Molecular FormulaC22H31F2NO6
Molecular Weight443.49 g/mol
Exact Mass443.21
IUPAC Name7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)COc1ccc(F)cc1F
InChIInChI=1S/C22H31F2NO6/c23-14-7-10-21(18(24)11-14)31-13-15(26)8-9-16-17(20(27)12-19(16)25-30)5-3-1-2-4-6-22(28)29/h7,10-11,15-17,20,26-27,30H,1-6,8-9,12-13H2,(H,28,29)/b25-19-
InChIKeyFSKUTIUJCWLLKH-PLRJNAJWSA-N
XLogP3.74
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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CID 50902259
Flunoprost
CID 6917916
Ono-ag-367
CID 68749980
Ici-79939, (1R,2R,3R,5S)-(3'S)-
CID 119058383
Ici 79939
CID 44400203
7-[(1R,2R,3R,5S)-2-(3,3-difluoro-4-phenoxybutyl)-3,5-dihydroxycyclopentyl]heptanoic acid
CID 168376989
7-[2-[4-(2-Fluorophenoxy)-3-hydroxy-4-methylpentyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 9803293
Methyl 7-[2-[3-fluoro-4-(2-fluorophenoxy)-4-methylpentyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 9804096
N-hydroxy-7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanamide
CID 9826886
7-[(1R,2R,3Z,5S)-2-[(3R)-4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 9846243
7-[2-[4-(2,3-Difluorophenoxy)-3-hydroxy-4-methylpentyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 9868773
methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate
CID 9935260

Frequently Asked Questions

What is the IUPAC name of 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid (CID 22970228) is 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)COc1ccc(F)cc1F.
What is the InChIKey of 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The InChIKey is FSKUTIUJCWLLKH-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H31F2NO6/c23-14-7-10-21(18(24)11-14)31-13-15(26)8-9-16-17(20(27)12-19(16)25-30)5-3-1-2-4-6-22(28)29/h7,10-11,15-17,20,26-27,30H,1-6,8-9,12-13H2,(H,28,29)/b25-19-.
What are the key properties of 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid has a molecular weight of 443.49 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3Z)-2-[4-(2,4-difluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid is sourced from PubChem (CID 22970228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).