2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid

C11H9F2NO4 — CID 118827849

IUPAC2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)c(OC(F)F)cc1C#N
InChIInChI=1S/C11H9F2NO4/c1-17-8-2-6(4-10(15)16)9(18-11(12)13)3-7(8)5-14/h2-3,11H,4H2,1H3,(H,15,16)
InChIKeyOVWJEKAOOULCHN-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.80
Rot. Bonds5

About 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid

2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid (PubChem CID 118827849) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
PubChem CID118827849
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)c(OC(F)F)cc1C#N
InChIInChI=1S/C11H9F2NO4/c1-17-8-2-6(4-10(15)16)9(18-11(12)13)3-7(8)5-14/h2-3,11H,4H2,1H3,(H,15,16)
InChIKeyOVWJEKAOOULCHN-UHFFFAOYSA-N
XLogP1.80
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
CID 135742929
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid (CID 118827849) is 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)c(OC(F)F)cc1C#N.
What is the InChIKey of 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid?
The InChIKey is OVWJEKAOOULCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-17-8-2-6(4-10(15)16)9(18-11(12)13)3-7(8)5-14/h2-3,11H,4H2,1H3,(H,15,16).
What are the key properties of 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid?
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid has a molecular weight of 257.19 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid is sourced from PubChem (CID 118827849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).