2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid

C15H10FNO4 — CID 103566607

IUPAC2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid
SMILESCOc1cc(C#N)cc(Oc2c(F)cccc2C(=O)O)c1
InChIInChI=1S/C15H10FNO4/c1-20-10-5-9(8-17)6-11(7-10)21-14-12(15(18)19)3-2-4-13(14)16/h2-7H,1H3,(H,18,19)
InChIKeyBIJLFIVCTGIFFH-UHFFFAOYSA-N
MW287.25 g/mol
LogP3.20
Rot. Bonds4

About 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid

2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid (PubChem CID 103566607) has the molecular formula C15H10FNO4 and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid
PubChem CID103566607
Molecular FormulaC15H10FNO4
Molecular Weight287.25 g/mol
Exact Mass287.06
IUPAC Name2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid
SMILESCOc1cc(C#N)cc(Oc2c(F)cccc2C(=O)O)c1
InChIInChI=1S/C15H10FNO4/c1-20-10-5-9(8-17)6-11(7-10)21-14-12(15(18)19)3-2-4-13(14)16/h2-7H,1H3,(H,18,19)
InChIKeyBIJLFIVCTGIFFH-UHFFFAOYSA-N
XLogP3.20
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
CID 103567815
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
4-(2-acetyl-6-fluorophenoxy)benzonitrile
CID 114058519
3-fluoro-2-(3-methylphenoxy)benzoic acid
CID 55101471
3-fluoro-2-(4-methylphenoxy)benzoic acid
CID 62650788
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
3-(3-cyano-5-methoxyphenoxy)pyridine-4-carboxylic acid
CID 103566591
2-(3,4-dichlorophenoxy)-3-fluorobenzoic acid
CID 55101715
3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile
CID 107089455
3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
CID 53226109
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetic acid
CID 103566207

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid?
The IUPAC name of 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid (CID 103566607) is 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid?
The canonical SMILES for 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid is COc1cc(C#N)cc(Oc2c(F)cccc2C(=O)O)c1.
What is the InChIKey of 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid?
The InChIKey is BIJLFIVCTGIFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO4/c1-20-10-5-9(8-17)6-11(7-10)21-14-12(15(18)19)3-2-4-13(14)16/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid?
2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid has a molecular weight of 287.25 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 103566607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).