5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C25H31FO3S — CID 24998106

IUPAC5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCC[C@H](O)c1ccc(C2=C(F)CCC2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H31FO3S/c1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29/h9-12,14,16,18,22,27H,2-8,13,15H2,1H3,(H,28,29)/t18?,22-/m0/s1
InChIKeyQDJYYSGWZGMGOI-YSYXNDDBSA-N
MW430.59 g/mol
LogP7.17
Rot. Bonds11

About 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 24998106) has the molecular formula C25H31FO3S and a molecular weight of 430.59 g/mol. Its IUPAC name is 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID24998106
Molecular FormulaC25H31FO3S
Molecular Weight430.59 g/mol
Exact Mass430.20
IUPAC Name5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCC[C@H](O)c1ccc(C2=C(F)CCC2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H31FO3S/c1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29/h9-12,14,16,18,22,27H,2-8,13,15H2,1H3,(H,28,29)/t18?,22-/m0/s1
InChIKeyQDJYYSGWZGMGOI-YSYXNDDBSA-N
XLogP7.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 24998106) is 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is CCCCC[C@H](O)c1ccc(C2=C(F)CCC2CCCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is QDJYYSGWZGMGOI-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H31FO3S/c1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29/h9-12,14,16,18,22,27H,2-8,13,15H2,1H3,(H,28,29)/t18?,22-/m0/s1.
What are the key properties of 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 430.59 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24998106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).