2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid

C12H12F2O4 — CID 118809070

IUPAC2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1ccc(OC(F)F)c(CC(=O)O)c1
InChIInChI=1S/C12H12F2O4/c1-7(15)4-8-2-3-10(18-12(13)14)9(5-8)6-11(16)17/h2-3,5,12H,4,6H2,1H3,(H,16,17)
InChIKeyOGYRQKSQKGVAOZ-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.05
Rot. Bonds6

About 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid

2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid (PubChem CID 118809070) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
PubChem CID118809070
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1ccc(OC(F)F)c(CC(=O)O)c1
InChIInChI=1S/C12H12F2O4/c1-7(15)4-8-2-3-10(18-12(13)14)9(5-8)6-11(16)17/h2-3,5,12H,4,6H2,1H3,(H,16,17)
InChIKeyOGYRQKSQKGVAOZ-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118835915
1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
CID 118801726
1-[4-(difluoromethoxy)-3-ethylphenyl]ethanone
CID 170996131
2-[2-(difluoromethoxy)-6-(2-oxopropyl)phenyl]acetic acid
CID 118826177
1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640675
1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
CID 166641260
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
2-[5-chloro-2-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171005300
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid (CID 118809070) is 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid is CC(=O)Cc1ccc(OC(F)F)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid?
The InChIKey is OGYRQKSQKGVAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-7(15)4-8-2-3-10(18-12(13)14)9(5-8)6-11(16)17/h2-3,5,12H,4,6H2,1H3,(H,16,17).
What are the key properties of 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid?
2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid has a molecular weight of 258.22 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 118809070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).