ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone

C21H24O6 — CID 158865973

IUPACethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
SMILESCCOC(=O)CC(=O)c1ccc(OC)cc1.COc1ccc(C(C)=O)cc1
InChIInChI=1S/C12H14O4.C9H10O2/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9;1-7(10)8-3-5-9(11-2)6-4-8/h4-7H,3,8H2,1-2H3;3-6H,1-2H3
InChIKeyJBFVBTJSYDBQSP-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.73
Rot. Bonds7

About ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone

ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone (PubChem CID 158865973) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
PubChem CID158865973
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Nameethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
SMILESCCOC(=O)CC(=O)c1ccc(OC)cc1.COc1ccc(C(C)=O)cc1
InChIInChI=1S/C12H14O4.C9H10O2/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9;1-7(10)8-3-5-9(11-2)6-4-8/h4-7H,3,8H2,1-2H3;3-6H,1-2H3
InChIKeyJBFVBTJSYDBQSP-UHFFFAOYSA-N
XLogP3.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone 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

ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate
CID 71552891
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
ethyl 3,4-bis(4-methoxyphenyl)but-3-enoate
CID 67000278
ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate
CID 13200807
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
CID 6332799
CID 6332799
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
3-(4-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 165177985
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone (CID 158865973) is ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone is CCOC(=O)CC(=O)c1ccc(OC)cc1.COc1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone?
The InChIKey is JBFVBTJSYDBQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C9H10O2/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9;1-7(10)8-3-5-9(11-2)6-4-8/h4-7H,3,8H2,1-2H3;3-6H,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone?
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone has a molecular weight of 372.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 158865973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).