2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid

C10H8ClFO4 — CID 117369028

IUPAC2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid
SMILESCOCc1cc(Cl)c(F)c(C(=O)C(=O)O)c1
InChIInChI=1S/C10H8ClFO4/c1-16-4-5-2-6(9(13)10(14)15)8(12)7(11)3-5/h2-3H,4H2,1H3,(H,14,15)
InChIKeyFMYYIAAWHWXNPG-UHFFFAOYSA-N
MW246.62 g/mol
LogP1.89
Rot. Bonds4

About 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid

2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid (PubChem CID 117369028) has the molecular formula C10H8ClFO4 and a molecular weight of 246.62 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid
PubChem CID117369028
Molecular FormulaC10H8ClFO4
Molecular Weight246.62 g/mol
Exact Mass246.01
IUPAC Name2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid
SMILESCOCc1cc(Cl)c(F)c(C(=O)C(=O)O)c1
InChIInChI=1S/C10H8ClFO4/c1-16-4-5-2-6(9(13)10(14)15)8(12)7(11)3-5/h2-3H,4H2,1H3,(H,14,15)
InChIKeyFMYYIAAWHWXNPG-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117406092
N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide
CID 167671598
3-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]propan-1-ol
CID 117337281
1-(3-chloro-5-ethyl-2-fluorophenyl)ethanone
CID 117289594
2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]ethanamine
CID 117310384
2-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-2-oxoacetic acid
CID 117345699
2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
CID 117337071
2-(2-fluoro-5-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 18444784
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
O-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]ethyl]hydroxylamine
CID 117339599
2-(3,5-dichloro-4-fluorophenyl)-2-oxoacetic acid
CID 117345896
4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butan-1-amine
CID 117366823

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid (CID 117369028) is 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid is COCc1cc(Cl)c(F)c(C(=O)C(=O)O)c1.
What is the InChIKey of 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid?
The InChIKey is FMYYIAAWHWXNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO4/c1-16-4-5-2-6(9(13)10(14)15)8(12)7(11)3-5/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid?
2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid has a molecular weight of 246.62 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117369028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).