[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate

C21H21ClO5 — CID 16520238

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)cc1OC
InChIInChI=1S/C21H21ClO5/c1-25-18-9-4-14(12-19(18)26-2)17(23)13-27-20(24)21(10-3-11-21)15-5-7-16(22)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyWFQUZMSGCBEBPB-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.20
Rot. Bonds7

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate (PubChem CID 16520238) has the molecular formula C21H21ClO5 and a molecular weight of 388.85 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
PubChem CID16520238
Molecular FormulaC21H21ClO5
Molecular Weight388.85 g/mol
Exact Mass388.11
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)cc1OC
InChIInChI=1S/C21H21ClO5/c1-25-18-9-4-14(12-19(18)26-2)17(23)13-27-20(24)21(10-3-11-21)15-5-7-16(22)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyWFQUZMSGCBEBPB-UHFFFAOYSA-N
XLogP4.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-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

Related Compounds

phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 55312475
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 17412643
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 4239981
[2-(3-chlorophenyl)-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 155946371
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589291
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750520
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 16870134
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7434436
[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642533
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate (CID 16520238) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate is COc1ccc(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The InChIKey is WFQUZMSGCBEBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO5/c1-25-18-9-4-14(12-19(18)26-2)17(23)13-27-20(24)21(10-3-11-21)15-5-7-16(22)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate has a molecular weight of 388.85 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 16520238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).