5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid

C20H19Cl2FO3S — CID 25001291

IUPAC5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1cc(F)c(CCCC2=CCC[C@@H]2COc2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C20H19Cl2FO3S/c21-14-7-15(22)9-16(8-14)26-11-13-5-1-3-12(13)4-2-6-18-17(23)10-19(27-18)20(24)25/h3,7-10,13H,1-2,4-6,11H2,(H,24,25)/t13-/m1/s1
InChIKeyQSQUEQMZSMOGHD-CYBMUJFWSA-N
MW429.34 g/mol
LogP6.63
Rot. Bonds8

About 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid

5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid (PubChem CID 25001291) has the molecular formula C20H19Cl2FO3S and a molecular weight of 429.34 g/mol. Its IUPAC name is 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid
PubChem CID25001291
Molecular FormulaC20H19Cl2FO3S
Molecular Weight429.34 g/mol
Exact Mass428.04
IUPAC Name5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1cc(F)c(CCCC2=CCC[C@@H]2COc2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C20H19Cl2FO3S/c21-14-7-15(22)9-16(8-14)26-11-13-5-1-3-12(13)4-2-6-18-17(23)10-19(27-18)20(24)25/h3,7-10,13H,1-2,4-6,11H2,(H,24,25)/t13-/m1/s1
InChIKeyQSQUEQMZSMOGHD-CYBMUJFWSA-N
XLogP6.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid (CID 25001291) is 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid is O=C(O)c1cc(F)c(CCCC2=CCC[C@@H]2COc2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid?
The InChIKey is QSQUEQMZSMOGHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19Cl2FO3S/c21-14-7-15(22)9-16(8-14)26-11-13-5-1-3-12(13)4-2-6-18-17(23)10-19(27-18)20(24)25/h3,7-10,13H,1-2,4-6,11H2,(H,24,25)/t13-/m1/s1.
What are the key properties of 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid?
5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid has a molecular weight of 429.34 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5S)-5-[(3,5-dichlorophenoxy)methyl]cyclopenten-1-yl]propyl]-4-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 25001291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).