dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate

C19H20ClF3O4 — CID 164676703

IUPACdimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C(\Cl)c2ccccc2)C(C)(CC(F)(F)F)C1
InChIInChI=1S/C19H20ClF3O4/c1-17(11-19(21,22)23)10-18(15(24)26-2,16(25)27-3)9-13(17)14(20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/b14-13+
InChIKeyFRLPVHZKHDLUBX-BUHFOSPRSA-N
MW404.81 g/mol
LogP4.72
Rot. Bonds4

About dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate

dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 164676703) has the molecular formula C19H20ClF3O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
PubChem CID164676703
Molecular FormulaC19H20ClF3O4
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC Namedimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C(\Cl)c2ccccc2)C(C)(CC(F)(F)F)C1
InChIInChI=1S/C19H20ClF3O4/c1-17(11-19(21,22)23)10-18(15(24)26-2,16(25)27-3)9-13(17)14(20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/b14-13+
InChIKeyFRLPVHZKHDLUBX-BUHFOSPRSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate (CID 164676703) is dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C/C(=C(\Cl)c2ccccc2)C(C)(CC(F)(F)F)C1.
What is the InChIKey of dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is FRLPVHZKHDLUBX-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H20ClF3O4/c1-17(11-19(21,22)23)10-18(15(24)26-2,16(25)27-3)9-13(17)14(20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/b14-13+.
What are the key properties of dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 404.81 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 164676703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).