ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate

C20H22FNO4 — CID 139720628

IUPACethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCC(N)=O)cc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO4/c1-2-25-20(24)10-4-15-11-14(3-9-19(22)23)12-18(13-15)26-17-7-5-16(21)6-8-17/h5-8,11-13H,2-4,9-10H2,1H3,(H2,22,23)
InChIKeyCHOKNJPSNUTPAH-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.53
Rot. Bonds9

About ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate

ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate (PubChem CID 139720628) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
PubChem CID139720628
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Nameethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCC(N)=O)cc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO4/c1-2-25-20(24)10-4-15-11-14(3-9-19(22)23)12-18(13-15)26-17-7-5-16(21)6-8-17/h5-8,11-13H,2-4,9-10H2,1H3,(H2,22,23)
InChIKeyCHOKNJPSNUTPAH-UHFFFAOYSA-N
XLogP3.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)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-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
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-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
CID 23136377
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
3-[4-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 91686884

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate (CID 139720628) is ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate is CCOC(=O)CCc1cc(CCC(N)=O)cc(Oc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate?
The InChIKey is CHOKNJPSNUTPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-2-25-20(24)10-4-15-11-14(3-9-19(22)23)12-18(13-15)26-17-7-5-16(21)6-8-17/h5-8,11-13H,2-4,9-10H2,1H3,(H2,22,23).
What are the key properties of ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate?
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate has a molecular weight of 359.40 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate is sourced from PubChem (CID 139720628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).