diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate

C21H23F3O4 — CID 102473367

IUPACdiethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C\c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H23F3O4/c1-4-27-18(25)20(19(26)28-5-2)12-14(3)16(13-20)9-6-15-7-10-17(11-8-15)21(22,23)24/h6-11H,4-5,12-13H2,1-3H3/b9-6-
InChIKeyWWECIDNCAKSVTE-TWGQIWQCSA-N
MW396.41 g/mol
LogP4.94
Rot. Bonds6

About diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 102473367) has the molecular formula C21H23F3O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID102473367
Molecular FormulaC21H23F3O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Namediethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C\c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H23F3O4/c1-4-27-18(25)20(19(26)28-5-2)12-14(3)16(13-20)9-6-15-7-10-17(11-8-15)21(22,23)24/h6-11H,4-5,12-13H2,1-3H3/b9-6-
InChIKeyWWECIDNCAKSVTE-TWGQIWQCSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.94
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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Related Compounds

diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 24949820
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 23141481
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
CID 162397704
CID 162397704
2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]butan-2-amine
CID 89087487
diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11315053
ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate
CID 15530329

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate (CID 102473367) is diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C\c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is WWECIDNCAKSVTE-TWGQIWQCSA-N. The full InChI is InChI=1S/C21H23F3O4/c1-4-27-18(25)20(19(26)28-5-2)12-14(3)16(13-20)9-6-15-7-10-17(11-8-15)21(22,23)24/h6-11H,4-5,12-13H2,1-3H3/b9-6-.
What are the key properties of diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 396.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 102473367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).