2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate

C25H26ClF3O4S — CID 44517218

IUPAC2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C25H26ClF3O4S/c26-21-15-22(31)20(9-2-5-16-4-1-6-17(14-16)25(27,28)29)19(21)8-3-7-18-10-11-23(34-18)24(32)33-13-12-30/h1,4-6,9-11,14,19-22,30-31H,3,7-8,12-13,15H2/t2?,19-,20-,21-,22-/m1/s1
InChIKeyVOISHUZMBQMRJK-XIRXUZLLSA-N
MW514.99 g/mol
LogP5.71
Rot. Bonds9

About 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 44517218) has the molecular formula C25H26ClF3O4S and a molecular weight of 514.99 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID44517218
Molecular FormulaC25H26ClF3O4S
Molecular Weight514.99 g/mol
Exact Mass514.12
IUPAC Name2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C25H26ClF3O4S/c26-21-15-22(31)20(9-2-5-16-4-1-6-17(14-16)25(27,28)29)19(21)8-3-7-18-10-11-23(34-18)24(32)33-13-12-30/h1,4-6,9-11,14,19-22,30-31H,3,7-8,12-13,15H2/t2?,19-,20-,21-,22-/m1/s1
InChIKeyVOISHUZMBQMRJK-XIRXUZLLSA-N
XLogP5.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate (CID 44517218) is 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate is O=C(OCCO)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is VOISHUZMBQMRJK-XIRXUZLLSA-N. The full InChI is InChI=1S/C25H26ClF3O4S/c26-21-15-22(31)20(9-2-5-16-4-1-6-17(14-16)25(27,28)29)19(21)8-3-7-18-10-11-23(34-18)24(32)33-13-12-30/h1,4-6,9-11,14,19-22,30-31H,3,7-8,12-13,15H2/t2?,19-,20-,21-,22-/m1/s1.
What are the key properties of 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 514.99 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 44517218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).