diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate

C22H24O4 — CID 1142028

IUPACdiethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-25-21(23)19-17(15-11-7-5-8-12-15)20(22(24)26-4-2)18(19)16-13-9-6-10-14-16/h5-14,17-20H,3-4H2,1-2H3
InChIKeyKYTCVXJWRAVWTM-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.93
Rot. Bonds6

About diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate

diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate (PubChem CID 1142028) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
PubChem CID1142028
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namediethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-25-21(23)19-17(15-11-7-5-8-12-15)20(22(24)26-4-2)18(19)16-13-9-6-10-14-16/h5-14,17-20H,3-4H2,1-2H3
InChIKeyKYTCVXJWRAVWTM-UHFFFAOYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The IUPAC name of diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate (CID 1142028) is diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The canonical SMILES for diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate is CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate?
The InChIKey is KYTCVXJWRAVWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-25-21(23)19-17(15-11-7-5-8-12-15)20(22(24)26-4-2)18(19)16-13-9-6-10-14-16/h5-14,17-20H,3-4H2,1-2H3.
What are the key properties of diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate?
diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 1142028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).