5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C23H24ClF3O3S — CID 89134444

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESC=C(C=C=C[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1O)/C=C\C=C\C(F)(F)F
InChIInChI=1S/C23H24ClF3O3S/c1-15(6-2-3-13-23(25,26)27)7-4-10-18-17(19(24)14-20(18)28)9-5-8-16-11-12-21(31-16)22(29)30/h2-3,6-7,10-13,17-20,28H,1,5,8-9,14H2,(H,29,30)/b6-2-,13-3+/t4?,17-,18-,19-,20-/m1/s1
InChIKeyCGPXTWFFRKACET-PDAHNDGKSA-N
MW472.96 g/mol
LogP6.32
Rot. Bonds9

About 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 89134444) has the molecular formula C23H24ClF3O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID89134444
Molecular FormulaC23H24ClF3O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESC=C(C=C=C[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1O)/C=C\C=C\C(F)(F)F
InChIInChI=1S/C23H24ClF3O3S/c1-15(6-2-3-13-23(25,26)27)7-4-10-18-17(19(24)14-20(18)28)9-5-8-16-11-12-21(31-16)22(29)30/h2-3,6-7,10-13,17-20,28H,1,5,8-9,14H2,(H,29,30)/b6-2-,13-3+/t4?,17-,18-,19-,20-/m1/s1
InChIKeyCGPXTWFFRKACET-PDAHNDGKSA-N
XLogP6.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 89134444) is 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is C=C(C=C=C[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1O)/C=C\C=C\C(F)(F)F.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is CGPXTWFFRKACET-PDAHNDGKSA-N. The full InChI is InChI=1S/C23H24ClF3O3S/c1-15(6-2-3-13-23(25,26)27)7-4-10-18-17(19(24)14-20(18)28)9-5-8-16-11-12-21(31-16)22(29)30/h2-3,6-7,10-13,17-20,28H,1,5,8-9,14H2,(H,29,30)/b6-2-,13-3+/t4?,17-,18-,19-,20-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 472.96 g/mol, XLogP of 6.32, 9 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-3-hydroxy-2-[(5Z,7E)-9,9,9-trifluoro-4-methylidenenona-1,2,5,7-tetraenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 89134444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).