dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate

C18H22O5Se — CID 178069832

IUPACdimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(OC)cc2)C(C[Se]C)C1
InChIInChI=1S/C18H22O5Se/c1-21-14-7-5-12(6-8-14)15-10-18(16(19)22-2,17(20)23-3)9-13(15)11-24-4/h5-8,10,13H,9,11H2,1-4H3
InChIKeyODBAOOOBXDGDRD-UHFFFAOYSA-N
MW397.33 g/mol
LogP2.60
Rot. Bonds6

About dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate

dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 178069832) has the molecular formula C18H22O5Se and a molecular weight of 397.33 g/mol. Its IUPAC name is dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
PubChem CID178069832
Molecular FormulaC18H22O5Se
Molecular Weight397.33 g/mol
Exact Mass398.06
IUPAC Namedimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(OC)cc2)C(C[Se]C)C1
InChIInChI=1S/C18H22O5Se/c1-21-14-7-5-12(6-8-14)15-10-18(16(19)22-2,17(20)23-3)9-13(15)11-24-4/h5-8,10,13H,9,11H2,1-4H3
InChIKeyODBAOOOBXDGDRD-UHFFFAOYSA-N
XLogP2.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 171750490
dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
CID 178069840
dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 171750478
dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
dimethyl 3-(4-methoxyphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10902346
2-(4-methoxyphenoxy)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetamide
CID 4085984
2-(4-methoxyphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 748750
methyl 3-amino-1-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 115040738
methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992560
dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
2-butan-2-yl-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
CID 70611289
N-[2-(4-methoxyphenyl)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167780706

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (CID 178069832) is dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(c2ccc(OC)cc2)C(C[Se]C)C1.
What is the InChIKey of dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is ODBAOOOBXDGDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5Se/c1-21-14-7-5-12(6-8-14)15-10-18(16(19)22-2,17(20)23-3)9-13(15)11-24-4/h5-8,10,13H,9,11H2,1-4H3.
What are the key properties of dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 397.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 178069832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).