2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid

C11H10F2O5 — CID 117404185

IUPAC2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)cc(C(F)F)c1OC
InChIInChI=1S/C11H10F2O5/c1-17-7-4-5(8(14)11(15)16)3-6(10(12)13)9(7)18-2/h3-4,10H,1-2H3,(H,15,16)
InChIKeyDOJLVLPEYXLVCO-UHFFFAOYSA-N
MW260.19 g/mol
LogP1.91
Rot. Bonds5

About 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid

2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid (PubChem CID 117404185) has the molecular formula C11H10F2O5 and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid
PubChem CID117404185
Molecular FormulaC11H10F2O5
Molecular Weight260.19 g/mol
Exact Mass260.05
IUPAC Name2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)cc(C(F)F)c1OC
InChIInChI=1S/C11H10F2O5/c1-17-7-4-5(8(14)11(15)16)3-6(10(12)13)9(7)18-2/h3-4,10H,1-2H3,(H,15,16)
InChIKeyDOJLVLPEYXLVCO-UHFFFAOYSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid
CID 117331895
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117409617
2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione
CID 141408275
2-(3-fluoro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117304900
4-(difluoromethyl)-5,6-dimethoxypyridine-2-carboxylic acid
CID 118828805
N-[[3-(difluoromethyl)-4,5-dimethoxyphenyl]methyl]hydroxylamine
CID 117337441
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-1-ol
CID 117404587
2-amino-2-(5-tert-butyl-2,3-dimethoxyphenyl)acetic acid
CID 117421670
methyl 4-cyano-3-(difluoromethyl)-5-methoxybenzoate
CID 134646931
2-amino-2-(5-ethyl-2,3-dimethoxyphenyl)acetic acid
CID 117350532

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid (CID 117404185) is 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid is COc1cc(C(=O)C(=O)O)cc(C(F)F)c1OC.
What is the InChIKey of 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid?
The InChIKey is DOJLVLPEYXLVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O5/c1-17-7-4-5(8(14)11(15)16)3-6(10(12)13)9(7)18-2/h3-4,10H,1-2H3,(H,15,16).
What are the key properties of 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid?
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid has a molecular weight of 260.19 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 117404185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).