diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate

C21H22O4 — CID 2916735

IUPACdiethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O4/c1-3-24-19(22)17-18(20(23)25-4-2)21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyFSKSQJITDFTKST-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.34
Rot. Bonds6

About diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate

diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate (PubChem CID 2916735) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
PubChem CID2916735
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namediethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O4/c1-3-24-19(22)17-18(20(23)25-4-2)21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyFSKSQJITDFTKST-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1142028
3-(Octyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
CID 3114056
Dimethyl 3-phenylglutarate
CID 4173488
Methyl 1-methyl-2,2-diphenylcyclopropanecarboxylate
CID 228911
6-(Methoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 2902981
Dimethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 272630
Dimethyl 2,3-diphenylbutanedioate
CID 578484
Dimethyl 1-methyl-3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 7655129
(2,2-Dimethyl-4-phenyl-tetrahydro-pyran-4-yl)-acetic acid ethyl ester
CID 2865029
2,4-Diphenyl-cyclobutane-1,3-dicarboxylic acid mono-sec-butyl ester
CID 3114052
3-(Isopentyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
CID 3114053

Frequently Asked Questions

What is the IUPAC name of diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate?
The IUPAC name of diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate (CID 2916735) is diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate is CCOC(=O)C1C(C(=O)OCC)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate?
The InChIKey is FSKSQJITDFTKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-3-24-19(22)17-18(20(23)25-4-2)21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3.
What are the key properties of diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate?
diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 2916735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).