methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C29H26O3Se — CID 155608132

IUPACmethyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1([Se]c2ccccc2)CC2(C)C(=O)C1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C29H26O3Se/c1-27-19-29(26(31)32-3,33-22-17-11-6-12-18-22)28(2,25(27)30)24(21-15-9-5-10-16-21)23(27)20-13-7-4-8-14-20/h4-18H,19H2,1-3H3
InChIKeyZOEPFBSWZNATFZ-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.96
Rot. Bonds5

About methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155608132) has the molecular formula C29H26O3Se and a molecular weight of 501.48 g/mol. Its IUPAC name is methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155608132
Molecular FormulaC29H26O3Se
Molecular Weight501.48 g/mol
Exact Mass502.10
IUPAC Namemethyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1([Se]c2ccccc2)CC2(C)C(=O)C1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C29H26O3Se/c1-27-19-29(26(31)32-3,33-22-17-11-6-12-18-22)28(2,25(27)30)24(21-15-9-5-10-16-21)23(27)20-13-7-4-8-14-20/h4-18H,19H2,1-3H3
InChIKeyZOEPFBSWZNATFZ-UHFFFAOYSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

Dimethyl 7-(diphenylmethylene)bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylate
CID 421866
4,7-Methanoisobenzofuran-1,3,8-trione, 3a,4,7,7a-tetrahydro-4,5,6,7-tetraphenyl-
CID 265639
dimethyl (1RS, 4RS, 5RS, 6SR)-spiro [(1''RS)-endo-5-(1''-benzoyl-2''-phenylethyl) bicyclo[2.2.1]hept-2-ene-exo-5,endo-6-dicarboxylate-7,1'-cyclopropane]
CID 71601582
dimethyl (1RS, 4SR, 5RS, 6SR)-endo-5-((1'SR)-1'-benzoyl-2'-phenylethyl)bicyclo[2.2.1] hept-2-ene-exo-5,endo-6-dicarboxylate
CID 71602165
Methyl (1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl)acetate
CID 139037311
dimethyl (1RS, 4SR, 5RS, 6SR)-endo-5-((1'RS)-1'-benzoyl-2'-phenylethyl) bicyclo[2.2.1]hept-2-ene-exo-5,endo-6-dicarboxylate
CID 139092565
Dimethyl exo-5-(1'-benzoyl-1'-phenylmethyl) bicyclo[2.2.1]hept-2-ene-endo-5,exo-6-dicarboxylate
CID 139092566
dimethyl (1RS, 4RS, 5RS, 6SR)-spiro [endo-5-((1''SR)-1''-benzoyl-2''-phenylethyl) bicyclo[2.2.1]hept-2-ene-exo-5,endo-6-dicarboxylate-7,1'-cyclopropane]
CID 139092567
dimethyl (1R,2R,3R,4S)-1-(4-methylphenyl)-6-[2-(4-methylphenyl)ethynyl]-5-phenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 139192255
methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate
CID 164667491
rac-Methyl 4-phenethyl-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
CID 166607011
Methyl 4-(3,3-diphenylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylate
CID 178250392

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155608132) is methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1([Se]c2ccccc2)CC2(C)C(=O)C1(C)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZOEPFBSWZNATFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3Se/c1-27-19-29(26(31)32-3,33-22-17-11-6-12-18-22)28(2,25(27)30)24(21-15-9-5-10-16-21)23(27)20-13-7-4-8-14-20/h4-18H,19H2,1-3H3.
What are the key properties of methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 501.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155608132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).