5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C21H21ClF2O3S — CID 25153088

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](/C=C\c3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C21H21ClF2O3S/c22-18-11-19(25)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(28-15)21(26)27/h4-10,16-19,25H,1-3,11H2,(H,26,27)/b6-4-/t16-,17-,18-,19-/m1/s1
InChIKeyPEBZVFPSFALNKS-CLCQPTCASA-N
MW426.91 g/mol
LogP5.36
Rot. Bonds7

About 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 25153088) has the molecular formula C21H21ClF2O3S and a molecular weight of 426.91 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID25153088
Molecular FormulaC21H21ClF2O3S
Molecular Weight426.91 g/mol
Exact Mass426.09
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](/C=C\c3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C21H21ClF2O3S/c22-18-11-19(25)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(28-15)21(26)27/h4-10,16-19,25H,1-3,11H2,(H,26,27)/b6-4-/t16-,17-,18-,19-/m1/s1
InChIKeyPEBZVFPSFALNKS-CLCQPTCASA-N
XLogP5.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 25153088) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@@H](/C=C\c3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is PEBZVFPSFALNKS-CLCQPTCASA-N. The full InChI is InChI=1S/C21H21ClF2O3S/c22-18-11-19(25)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(28-15)21(26)27/h4-10,16-19,25H,1-3,11H2,(H,26,27)/b6-4-/t16-,17-,18-,19-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 426.91 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25153088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).