Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate

C22H22O5 — CID 226759

IUPACdiethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(C1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC
InChIInChI=1S/C22H22O5/c1-3-26-20(24)22(21(25)27-4-2)17(15-11-7-5-8-12-15)18(22)19(23)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyPVRZLYTVZVHHPI-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.60
Rot. Bonds9

About Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate

Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 226759) has the molecular formula C22H22O5 and a molecular weight of 366.40 g/mol. Its IUPAC name is diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound NameDiethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate
PubChem CID226759
Molecular FormulaC22H22O5
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Namediethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(C1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC
InChIInChI=1S/C22H22O5/c1-3-26-20(24)22(21(25)27-4-2)17(15-11-7-5-8-12-15)18(22)19(23)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyPVRZLYTVZVHHPI-UHFFFAOYSA-N
XLogP3.60
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity539

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate (CID 226759) is diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(C1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC.
What is the InChIKey of Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is PVRZLYTVZVHHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-3-26-20(24)22(21(25)27-4-2)17(15-11-7-5-8-12-15)18(22)19(23)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3.
What are the key properties of Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate?
Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 226759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).