dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate

C33H28O4 — CID 12722356

IUPACdimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C=C(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O4/c1-36-30(34)33(31(35)37-2)29(23-28(24-15-7-3-8-16-24)25-17-9-4-10-18-25)32(33,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23,29H,1-2H3
InChIKeyGRWSJEYHSGYKQA-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.07
Rot. Bonds7

About dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate

dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate (PubChem CID 12722356) has the molecular formula C33H28O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
PubChem CID12722356
Molecular FormulaC33H28O4
Molecular Weight488.58 g/mol
Exact Mass488.20
IUPAC Namedimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C=C(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O4/c1-36-30(34)33(31(35)37-2)29(23-28(24-15-7-3-8-16-24)25-17-9-4-10-18-25)32(33,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23,29H,1-2H3
InChIKeyGRWSJEYHSGYKQA-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[(1S,3R)-1-benzyl-3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropyl]methylidene]propanedioate
CID 10507865
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943
dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
CID 11069454
dimethyl 4,4-dimethyl-2-(2-methyl-1-phenylprop-1-enyl)-3-phenylbicyclo[1.1.0]butane-1,2-dicarboxylate
CID 5260480
trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
CID 10584832
trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
CID 10703941
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
CID 11834726
3-(2,2-diphenylethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 57302576
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate (CID 12722356) is dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(C=C(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate?
The InChIKey is GRWSJEYHSGYKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O4/c1-36-30(34)33(31(35)37-2)29(23-28(24-15-7-3-8-16-24)25-17-9-4-10-18-25)32(33,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23,29H,1-2H3.
What are the key properties of dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate?
dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate has a molecular weight of 488.58 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 12722356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).