dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate

C23H21F3O4Se — CID 178069840

IUPACdimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(C(F)(F)F)cc2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C23H21F3O4Se/c1-29-20(27)22(21(28)30-2)12-16(14-31-18-6-4-3-5-7-18)19(13-22)15-8-10-17(11-9-15)23(24,25)26/h3-11,13,16H,12,14H2,1-2H3
InChIKeyATDMRTVGVLSQFB-UHFFFAOYSA-N
MW497.37 g/mol
LogP3.89
Rot. Bonds6

About dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate

dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 178069840) has the molecular formula C23H21F3O4Se and a molecular weight of 497.37 g/mol. Its IUPAC name is dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
PubChem CID178069840
Molecular FormulaC23H21F3O4Se
Molecular Weight497.37 g/mol
Exact Mass498.06
IUPAC Namedimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(C(F)(F)F)cc2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C23H21F3O4Se/c1-29-20(27)22(21(28)30-2)12-16(14-31-18-6-4-3-5-7-18)19(13-22)15-8-10-17(11-9-15)23(24,25)26/h3-11,13,16H,12,14H2,1-2H3
InChIKeyATDMRTVGVLSQFB-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 178069834
dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 171750490
dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 171750478
dimethyl 3-(3-aminophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 162349660
dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 178069832
dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate
CID 11522281
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539187
methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 117270201
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate
CID 71527702

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate (CID 178069840) is dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(c2ccc(C(F)(F)F)cc2)C(C[Se]c2ccccc2)C1.
What is the InChIKey of dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is ATDMRTVGVLSQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4Se/c1-29-20(27)22(21(28)30-2)12-16(14-31-18-6-4-3-5-7-18)19(13-22)15-8-10-17(11-9-15)23(24,25)26/h3-11,13,16H,12,14H2,1-2H3.
What are the key properties of dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate?
dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 497.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 178069840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).