(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid

C20H24ClF3O4 — CID 23650826

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C20H24ClF3O4/c21-17-11-18(25)16(15(17)8-3-1-2-4-9-19(26)27)12-28-14-7-5-6-13(10-14)20(22,23)24/h1,3,5-7,10,15-18,25H,2,4,8-9,11-12H2,(H,26,27)/b3-1-/t15-,16-,17-,18-/m1/s1
InChIKeyQNNVEBYLDQALSG-ZUIALZHFSA-N
MW420.86 g/mol
LogP4.89
Rot. Bonds9

About (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid (PubChem CID 23650826) has the molecular formula C20H24ClF3O4 and a molecular weight of 420.86 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
PubChem CID23650826
Molecular FormulaC20H24ClF3O4
Molecular Weight420.86 g/mol
Exact Mass420.13
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C20H24ClF3O4/c21-17-11-18(25)16(15(17)8-3-1-2-4-9-19(26)27)12-28-14-7-5-6-13(10-14)20(22,23)24/h1,3,5-7,10,15-18,25H,2,4,8-9,11-12H2,(H,26,27)/b3-1-/t15-,16-,17-,18-/m1/s1
InChIKeyQNNVEBYLDQALSG-ZUIALZHFSA-N
XLogP4.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid (CID 23650826) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is QNNVEBYLDQALSG-ZUIALZHFSA-N. The full InChI is InChI=1S/C20H24ClF3O4/c21-17-11-18(25)16(15(17)8-3-1-2-4-9-19(26)27)12-28-14-7-5-6-13(10-14)20(22,23)24/h1,3,5-7,10,15-18,25H,2,4,8-9,11-12H2,(H,26,27)/b3-1-/t15-,16-,17-,18-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 420.86 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 23650826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).