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

C26H24O4Se — CID 171750490

IUPACdimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc3ccccc3c2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C26H24O4Se/c1-29-24(27)26(25(28)30-2)15-21(17-31-22-10-4-3-5-11-22)23(16-26)20-13-12-18-8-6-7-9-19(18)14-20/h3-14,16,21H,15,17H2,1-2H3
InChIKeyXMKWXBLSVZBVNV-UHFFFAOYSA-N
MW479.43 g/mol
LogP4.02
Rot. Bonds6

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

dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 171750490) has the molecular formula C26H24O4Se and a molecular weight of 479.43 g/mol. Its IUPAC name is dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
PubChem CID171750490
Molecular FormulaC26H24O4Se
Molecular Weight479.43 g/mol
Exact Mass480.08
IUPAC Namedimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc3ccccc3c2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C26H24O4Se/c1-29-24(27)26(25(28)30-2)15-21(17-31-22-10-4-3-5-11-22)23(16-26)20-13-12-18-8-6-7-9-19(18)14-20/h3-14,16,21H,15,17H2,1-2H3
InChIKeyXMKWXBLSVZBVNV-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.02
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-(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-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 178069834
dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
CID 178069840
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
trans-methyl (1S,2S)-2-(methylaminomethyl)-1-naphthalen-2-ylcyclopropane-1-carboxylate
CID 71464996
methyl 2-formyl-1-naphthalen-2-ylcyclopropane-1-carboxylate
CID 89157511
ethyl (1S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropane-1-carboxylate
CID 166441673
dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
CID 101420980
dimethyl (2R,5S)-5-methyl-2-naphthalen-2-yl-1,2-dihydropyrrole-3,5-dicarboxylate
CID 10936260
methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate
CID 11215506

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (CID 171750490) is dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(c2ccc3ccccc3c2)C(C[Se]c2ccccc2)C1.
What is the InChIKey of dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is XMKWXBLSVZBVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4Se/c1-29-24(27)26(25(28)30-2)15-21(17-31-22-10-4-3-5-11-22)23(16-26)20-13-12-18-8-6-7-9-19(18)14-20/h3-14,16,21H,15,17H2,1-2H3.
What are the key properties of dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 479.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 171750490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).