ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate

C23H27FO5 — CID 19962357

IUPACethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCC(=O)OCC)cc(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FO5/c1-3-28-21(25)11-5-16-13-17(6-12-22(26)29-4-2)15-19(14-16)23(27)18-7-9-20(24)10-8-18/h7-10,13-15,23,27H,3-6,11-12H2,1-2H3
InChIKeyJYRYOCSAHOUJIN-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.90
Rot. Bonds10

About ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate

ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate (PubChem CID 19962357) has the molecular formula C23H27FO5 and a molecular weight of 402.46 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate
PubChem CID19962357
Molecular FormulaC23H27FO5
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCC(=O)OCC)cc(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FO5/c1-3-28-21(25)11-5-16-13-17(6-12-22(26)29-4-2)15-19(14-16)23(27)18-7-9-20(24)10-8-18/h7-10,13-15,23,27H,3-6,11-12H2,1-2H3
InChIKeyJYRYOCSAHOUJIN-UHFFFAOYSA-N
XLogP3.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate 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)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
CID 139720628
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate (CID 19962357) is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate is CCOC(=O)CCc1cc(CCC(=O)OCC)cc(C(O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate?
The InChIKey is JYRYOCSAHOUJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO5/c1-3-28-21(25)11-5-16-13-17(6-12-22(26)29-4-2)15-19(14-16)23(27)18-7-9-20(24)10-8-18/h7-10,13-15,23,27H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate?
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate has a molecular weight of 402.46 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate is sourced from PubChem (CID 19962357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).