ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate

C19H18FNO3 — CID 86593226

IUPACethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-2-24-19(23)17(11-13-3-5-14(12-21)6-4-13)18(22)15-7-9-16(20)10-8-15/h3-10,17-18,22H,2,11H2,1H3
InChIKeyIERXEQQRRDYHSA-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.15
Rot. Bonds6

About ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate

ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate (PubChem CID 86593226) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
PubChem CID86593226
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Nameethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-2-24-19(23)17(11-13-3-5-14(12-21)6-4-13)18(22)15-7-9-16(20)10-8-15/h3-10,17-18,22H,2,11H2,1H3
InChIKeyIERXEQQRRDYHSA-UHFFFAOYSA-N
XLogP3.15
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate 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

5-(4''-Cyanobiphenyl-4-yl)-3-hydroxypentanoic acid
CID 44626352
5-(3''-Cyanobiphenyl-4-yl)-3-hydroxypentanoic acid
CID 45483018
Methyl 2-((4-cyanophenyl)(hydroxy)methyl)acrylate
CID 43186500
2-[(4-Cyanophenyl)-hydroxymethyl]prop-2-enoic acid
CID 122190344
3-(4'-Fluoro(1,1'-biphenyl)-4-yl)-3-hydroxy-4-methylpentanoic acid
CID 13396585
3-(4-Fluorophenyl)-3-hydroxy-2-(4-phenylphenyl)propanoic acid
CID 23276535
Propionic acid,2(4-biphenylyl)-3-OH-3-(3fph)-
CID 23276536
Propionic acid,2(4-biphenylyl)3OH3(2fph)
CID 23276537
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 11426669
1,4-Benzenedipropanoic acid, beta1,beta4-dihydroxy-, 1,4-diethyl ester
CID 112573
2-Fluoro-2-ethoxycarbonyl-1,3-diphenylpropane-1,3-diol
CID 14936849
methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate
CID 15953451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate (CID 86593226) is ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate is CCOC(=O)C(Cc1ccc(C#N)cc1)C(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is IERXEQQRRDYHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-2-24-19(23)17(11-13-3-5-14(12-21)6-4-13)18(22)15-7-9-16(20)10-8-15/h3-10,17-18,22H,2,11H2,1H3.
What are the key properties of ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate?
ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 327.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 86593226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).