methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate

C15H9F2NO3 — CID 67227369

IUPACmethyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H9F2NO3/c1-20-15(19)10-6-5-9(16)7-14(10)21-13-4-2-3-12(17)11(13)8-18/h2-7H,1H3
InChIKeyZKLYBLGWDULDOI-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.42
Rot. Bonds3

About methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate

methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate (PubChem CID 67227369) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate
PubChem CID67227369
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Namemethyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H9F2NO3/c1-20-15(19)10-6-5-9(16)7-14(10)21-13-4-2-3-12(17)11(13)8-18/h2-7H,1H3
InChIKeyZKLYBLGWDULDOI-UHFFFAOYSA-N
XLogP3.42
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate 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

methyl 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707
2-(3-chloro-2-cyanophenoxy)-4-fluorobenzoic acid
CID 107016561
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
2-fluoro-6-(2-fluoro-4-formylphenoxy)benzonitrile
CID 43609110
2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile
CID 78938120
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
methyl 2-(4-fluoro-2-methylphenoxy)-4-methylbenzoate
CID 167111923
methyl (2S)-2-(2-cyano-3-fluorophenoxy)propanoate
CID 103337913
methyl 4-fluoro-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
CID 67228187
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
2-(4-ethylphenoxy)-6-fluorobenzonitrile
CID 52855348
methyl 2-(2,3-difluorophenyl)-5-fluorobenzoate
CID 134635148

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate?
The IUPAC name of methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate (CID 67227369) is methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate?
The canonical SMILES for methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1cccc(F)c1C#N.
What is the InChIKey of methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate?
The InChIKey is ZKLYBLGWDULDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c1-20-15(19)10-6-5-9(16)7-14(10)21-13-4-2-3-12(17)11(13)8-18/h2-7H,1H3.
What are the key properties of methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate?
methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate has a molecular weight of 289.24 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate is sourced from PubChem (CID 67227369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).