5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C20H21ClF2O4S — CID 74375989

IUPAC5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCC2C(Cl)CC(O)C2COc2cc(F)cc(F)c2)s1
InChIInChI=1S/C20H21ClF2O4S/c21-17-9-18(24)16(10-27-13-7-11(22)6-12(23)8-13)15(17)3-1-2-14-4-5-19(28-14)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26)
InChIKeyZOFKVJJPVSGGAN-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.73
Rot. Bonds8

About 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 74375989) has the molecular formula C20H21ClF2O4S and a molecular weight of 430.90 g/mol. Its IUPAC name is 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID74375989
Molecular FormulaC20H21ClF2O4S
Molecular Weight430.90 g/mol
Exact Mass430.08
IUPAC Name5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCC2C(Cl)CC(O)C2COc2cc(F)cc(F)c2)s1
InChIInChI=1S/C20H21ClF2O4S/c21-17-9-18(24)16(10-27-13-7-11(22)6-12(23)8-13)15(17)3-1-2-14-4-5-19(28-14)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26)
InChIKeyZOFKVJJPVSGGAN-UHFFFAOYSA-N
XLogP4.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 74375989) is 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCC2C(Cl)CC(O)C2COc2cc(F)cc(F)c2)s1.
What is the InChIKey of 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is ZOFKVJJPVSGGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2O4S/c21-17-9-18(24)16(10-27-13-7-11(22)6-12(23)8-13)15(17)3-1-2-14-4-5-19(28-14)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26).
What are the key properties of 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 430.90 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 74375989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).