3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid

C15H12FNO3S — CID 107878276

IUPAC3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(OCc2ccc(F)c(C#N)c2)c(C(=O)O)s1
InChIInChI=1S/C15H12FNO3S/c1-2-11-6-13(14(21-11)15(18)19)20-8-9-3-4-12(16)10(5-9)7-17/h3-6H,2,8H2,1H3,(H,18,19)
InChIKeyQAOAYONOZNXNIL-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.60
Rot. Bonds5

About 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid

3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid (PubChem CID 107878276) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid
PubChem CID107878276
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(OCc2ccc(F)c(C#N)c2)c(C(=O)O)s1
InChIInChI=1S/C15H12FNO3S/c1-2-11-6-13(14(21-11)15(18)19)20-8-9-3-4-12(16)10(5-9)7-17/h3-6H,2,8H2,1H3,(H,18,19)
InChIKeyQAOAYONOZNXNIL-UHFFFAOYSA-N
XLogP3.60
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(2-propanoylphenoxy)methyl]benzonitrile
CID 103758745
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
2-fluoro-5-[[4-fluoro-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882495
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
5-ethyl-3-(3-fluoropropoxy)thiophene-2-carboxylic acid
CID 81106395
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid (CID 107878276) is 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid is CCc1cc(OCc2ccc(F)c(C#N)c2)c(C(=O)O)s1.
What is the InChIKey of 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid?
The InChIKey is QAOAYONOZNXNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-2-11-6-13(14(21-11)15(18)19)20-8-9-3-4-12(16)10(5-9)7-17/h3-6H,2,8H2,1H3,(H,18,19).
What are the key properties of 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid?
3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-fluorophenyl)methoxy]-5-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 107878276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).