ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate

C23H26O5 — CID 54051425

IUPACethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)CCc1cccc(CC(C(=O)OCC)C(=O)c2ccccc2)c1
InChIInChI=1S/C23H26O5/c1-3-27-21(24)14-13-17-9-8-10-18(15-17)16-20(23(26)28-4-2)22(25)19-11-6-5-7-12-19/h5-12,15,20H,3-4,13-14,16H2,1-2H3
InChIKeyLTDAGEIGNSFENK-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.79
Rot. Bonds10

About ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate

ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate (PubChem CID 54051425) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate
PubChem CID54051425
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Nameethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)CCc1cccc(CC(C(=O)OCC)C(=O)c2ccccc2)c1
InChIInChI=1S/C23H26O5/c1-3-27-21(24)14-13-17-9-8-10-18(15-17)16-20(23(26)28-4-2)22(25)19-11-6-5-7-12-19/h5-12,15,20H,3-4,13-14,16H2,1-2H3
InChIKeyLTDAGEIGNSFENK-UHFFFAOYSA-N
XLogP3.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate 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-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
CID 22261940

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate (CID 54051425) is ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate is CCOC(=O)CCc1cccc(CC(C(=O)OCC)C(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate?
The InChIKey is LTDAGEIGNSFENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-3-27-21(24)14-13-17-9-8-10-18(15-17)16-20(23(26)28-4-2)22(25)19-11-6-5-7-12-19/h5-12,15,20H,3-4,13-14,16H2,1-2H3.
What are the key properties of ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate?
ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate has a molecular weight of 382.46 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 54051425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).