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

C23H27FO4 — CID 19962355

IUPACethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCC(=O)OCC)cc(Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H27FO4/c1-3-27-22(25)11-7-18-14-19(8-12-23(26)28-4-2)16-20(15-18)13-17-5-9-21(24)10-6-17/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3
InChIKeyKRZAGQIXIFXEPO-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.41
Rot. Bonds10

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

ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate (PubChem CID 19962355) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
PubChem CID19962355
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCC(=O)OCC)cc(Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H27FO4/c1-3-27-22(25)11-7-18-14-19(8-12-23(26)28-4-2)16-20(15-18)13-17-5-9-21(24)10-6-17/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3
InChIKeyKRZAGQIXIFXEPO-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate
CID 19962357
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-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate (CID 19962355) is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate is CCOC(=O)CCc1cc(CCC(=O)OCC)cc(Cc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate?
The InChIKey is KRZAGQIXIFXEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO4/c1-3-27-22(25)11-7-18-14-19(8-12-23(26)28-4-2)16-20(15-18)13-17-5-9-21(24)10-6-17/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate?
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate has a molecular weight of 386.46 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 19962355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).