7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid

C21H27FO5S — CID 57010404

IUPAC7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1
InChIInChI=1S/C21H27FO5S/c22-15-7-9-17(10-8-15)27-13-16(23)14-28-20-12-11-19(24)18(20)5-3-1-2-4-6-21(25)26/h7-12,16,18,20,23H,1-6,13-14H2,(H,25,26)
InChIKeyBCACAUIYJNUHTQ-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.85
Rot. Bonds13

About 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid

7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid (PubChem CID 57010404) has the molecular formula C21H27FO5S and a molecular weight of 410.51 g/mol. Its IUPAC name is 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
PubChem CID57010404
Molecular FormulaC21H27FO5S
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1
InChIInChI=1S/C21H27FO5S/c22-15-7-9-17(10-8-15)27-13-16(23)14-28-20-12-11-19(24)18(20)5-3-1-2-4-6-21(25)26/h7-12,16,18,20,23H,1-6,13-14H2,(H,25,26)
InChIKeyBCACAUIYJNUHTQ-UHFFFAOYSA-N
XLogP3.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid with MolForge

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Related Compounds

8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid
CID 57027283
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802463
7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22970236
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
CID 129387928
8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid
CID 57140099
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
4-[[(3aR,4R,5R,6aS)-4-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
CID 22828976
6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
CID 57072215
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid
CID 70619209

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid (CID 57010404) is 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid is O=C(O)CCCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1.
What is the InChIKey of 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The InChIKey is BCACAUIYJNUHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO5S/c22-15-7-9-17(10-8-15)27-13-16(23)14-28-20-12-11-19(24)18(20)5-3-1-2-4-6-21(25)26/h7-12,16,18,20,23H,1-6,13-14H2,(H,25,26).
What are the key properties of 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 410.51 g/mol, XLogP of 3.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 57010404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).