dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate

C22H21FO4Se — CID 171750478

IUPACdimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2cccc(F)c2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C22H21FO4Se/c1-26-20(24)22(21(25)27-2)12-16(14-28-18-9-4-3-5-10-18)19(13-22)15-7-6-8-17(23)11-15/h3-11,13,16H,12,14H2,1-2H3
InChIKeyFIEFMRDZEKTMFR-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.01
Rot. Bonds6

About dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate

dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 171750478) has the molecular formula C22H21FO4Se and a molecular weight of 447.36 g/mol. Its IUPAC name is dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
PubChem CID171750478
Molecular FormulaC22H21FO4Se
Molecular Weight447.36 g/mol
Exact Mass448.06
IUPAC Namedimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2cccc(F)c2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C22H21FO4Se/c1-26-20(24)22(21(25)27-2)12-16(14-28-18-9-4-3-5-10-18)19(13-22)15-7-6-8-17(23)11-15/h3-11,13,16H,12,14H2,1-2H3
InChIKeyFIEFMRDZEKTMFR-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (CID 171750478) is dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(c2cccc(F)c2)C(C[Se]c2ccccc2)C1.
What is the InChIKey of dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is FIEFMRDZEKTMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO4Se/c1-26-20(24)22(21(25)27-2)12-16(14-28-18-9-4-3-5-10-18)19(13-22)15-7-6-8-17(23)11-15/h3-11,13,16H,12,14H2,1-2H3.
What are the key properties of dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 447.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 171750478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).