dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate

C22H22O4 — CID 100937971

IUPACdimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C(c2ccccc2)=C(c2ccccc2)[C@@]1(C)C(=O)OC
InChIInChI=1S/C22H22O4/c1-21(19(23)25-3)17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)22(21,2)20(24)26-4/h5-14H,1-4H3/t21-,22+
InChIKeyCSNJCTQKICQVIR-SZPZYZBQSA-N
MW350.41 g/mol
LogP3.97
Rot. Bonds4

About dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate

dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate (PubChem CID 100937971) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
PubChem CID100937971
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namedimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C(c2ccccc2)=C(c2ccccc2)[C@@]1(C)C(=O)OC
InChIInChI=1S/C22H22O4/c1-21(19(23)25-3)17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)22(21,2)20(24)26-4/h5-14H,1-4H3/t21-,22+
InChIKeyCSNJCTQKICQVIR-SZPZYZBQSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280
dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate
CID 126715852
methyl (1R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-diphenylcycloprop-2-ene-1-carboxylate
CID 102291630
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
methyl hydrogen carbonate;phenol
CID 126664263
sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158309817
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
CID 116873513
dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate
CID 576688
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate (CID 100937971) is dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate is COC(=O)[C@@]1(C)C(c2ccccc2)=C(c2ccccc2)[C@@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate?
The InChIKey is CSNJCTQKICQVIR-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H22O4/c1-21(19(23)25-3)17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)22(21,2)20(24)26-4/h5-14H,1-4H3/t21-,22+.
What are the key properties of dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate?
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 100937971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).