ethyl 4-cyano-3-fluoro-5-methoxybenzoate

C11H10FNO3 — CID 134644139

IUPACethyl 4-cyano-3-fluoro-5-methoxybenzoate
SMILESCCOC(=O)c1cc(F)c(C#N)c(OC)c1
InChIInChI=1S/C11H10FNO3/c1-3-16-11(14)7-4-9(12)8(6-13)10(5-7)15-2/h4-5H,3H2,1-2H3
InChIKeyFKIDSPJVUSTFNO-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.88
Rot. Bonds3

About ethyl 4-cyano-3-fluoro-5-methoxybenzoate

ethyl 4-cyano-3-fluoro-5-methoxybenzoate (PubChem CID 134644139) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is ethyl 4-cyano-3-fluoro-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-fluoro-5-methoxybenzoate
PubChem CID134644139
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Nameethyl 4-cyano-3-fluoro-5-methoxybenzoate
SMILESCCOC(=O)c1cc(F)c(C#N)c(OC)c1
InChIInChI=1S/C11H10FNO3/c1-3-16-11(14)7-4-9(12)8(6-13)10(5-7)15-2/h4-5H,3H2,1-2H3
InChIKeyFKIDSPJVUSTFNO-UHFFFAOYSA-N
XLogP1.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815
ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-fluoro-5-methoxybenzoate?
The IUPAC name of ethyl 4-cyano-3-fluoro-5-methoxybenzoate (CID 134644139) is ethyl 4-cyano-3-fluoro-5-methoxybenzoate.
What is the SMILES notation for ethyl 4-cyano-3-fluoro-5-methoxybenzoate?
The canonical SMILES for ethyl 4-cyano-3-fluoro-5-methoxybenzoate is CCOC(=O)c1cc(F)c(C#N)c(OC)c1.
What is the InChIKey of ethyl 4-cyano-3-fluoro-5-methoxybenzoate?
The InChIKey is FKIDSPJVUSTFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-3-16-11(14)7-4-9(12)8(6-13)10(5-7)15-2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-fluoro-5-methoxybenzoate?
ethyl 4-cyano-3-fluoro-5-methoxybenzoate has a molecular weight of 223.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-fluoro-5-methoxybenzoate is sourced from PubChem (CID 134644139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).