[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C19H20ClF3O3 — CID 56612239

IUPAC[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC1=C(CC(F)(F)F)C(=O)CC1OC(=O)[C@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H20ClF3O3/c1-10(2)17(12-4-6-13(20)7-5-12)18(25)26-16-8-15(24)14(11(16)3)9-19(21,22)23/h4-7,10,16-17H,8-9H2,1-3H3/t16?,17-/m0/s1
InChIKeyFQWPHMAGNQPHOE-DJNXLDHESA-N
MW388.81 g/mol
LogP5.23
Rot. Bonds5

About [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 56612239) has the molecular formula C19H20ClF3O3 and a molecular weight of 388.81 g/mol. Its IUPAC name is [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID56612239
Molecular FormulaC19H20ClF3O3
Molecular Weight388.81 g/mol
Exact Mass388.11
IUPAC Name[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC1=C(CC(F)(F)F)C(=O)CC1OC(=O)[C@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H20ClF3O3/c1-10(2)17(12-4-6-13(20)7-5-12)18(25)26-16-8-15(24)14(11(16)3)9-19(21,22)23/h4-7,10,16-17H,8-9H2,1-3H3/t16?,17-/m0/s1
InChIKeyFQWPHMAGNQPHOE-DJNXLDHESA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.81
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 56612239) is [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC1=C(CC(F)(F)F)C(=O)CC1OC(=O)[C@H](c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is FQWPHMAGNQPHOE-DJNXLDHESA-N. The full InChI is InChI=1S/C19H20ClF3O3/c1-10(2)17(12-4-6-13(20)7-5-12)18(25)26-16-8-15(24)14(11(16)3)9-19(21,22)23/h4-7,10,16-17H,8-9H2,1-3H3/t16?,17-/m0/s1.
What are the key properties of [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 388.81 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 56612239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).