methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate

C22H22O5 — CID 71265459

IUPACmethyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1
InChIInChI=1S/C22H22O5/c1-3-27-20(24)14-19(23)17-6-4-15(5-7-17)16-8-10-18(11-9-16)22(12-13-22)21(25)26-2/h4-11H,3,12-14H2,1-2H3
InChIKeyIGYHKJSSZYCENU-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.69
Rot. Bonds7

About methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265459) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71265459
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namemethyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1
InChIInChI=1S/C22H22O5/c1-3-27-20(24)14-19(23)17-6-4-15(5-7-17)16-8-10-18(11-9-16)22(12-13-22)21(25)26-2/h4-11H,3,12-14H2,1-2H3
InChIKeyIGYHKJSSZYCENU-UHFFFAOYSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 71265459) is methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)CC(=O)c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1.
What is the InChIKey of methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is IGYHKJSSZYCENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-3-27-20(24)14-19(23)17-6-4-15(5-7-17)16-8-10-18(11-9-16)22(12-13-22)21(25)26-2/h4-11H,3,12-14H2,1-2H3.
What are the key properties of methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).