2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid

C12H10ClFO6 — CID 141015580

IUPAC2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid
SMILESCOC(=O)[C@@H](C)Oc1cc(C(=O)C(=O)O)c(F)cc1Cl
InChIInChI=1S/C12H10ClFO6/c1-5(12(18)19-2)20-9-3-6(10(15)11(16)17)8(14)4-7(9)13/h3-5H,1-2H3,(H,16,17)/t5-/m1/s1
InChIKeyGRMRSFJHOUGDAL-RXMQYKEDSA-N
MW304.66 g/mol
LogP1.69
Rot. Bonds5

About 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid

2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid (PubChem CID 141015580) has the molecular formula C12H10ClFO6 and a molecular weight of 304.66 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid
PubChem CID141015580
Molecular FormulaC12H10ClFO6
Molecular Weight304.66 g/mol
Exact Mass304.01
IUPAC Name2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid
SMILESCOC(=O)[C@@H](C)Oc1cc(C(=O)C(=O)O)c(F)cc1Cl
InChIInChI=1S/C12H10ClFO6/c1-5(12(18)19-2)20-9-3-6(10(15)11(16)17)8(14)4-7(9)13/h3-5H,1-2H3,(H,16,17)/t5-/m1/s1
InChIKeyGRMRSFJHOUGDAL-RXMQYKEDSA-N
XLogP1.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid with MolForge

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Related Compounds

methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl 2-(2-amino-4,5-dichlorophenoxy)propanoate
CID 107498115
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid (CID 141015580) is 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid is COC(=O)[C@@H](C)Oc1cc(C(=O)C(=O)O)c(F)cc1Cl.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid?
The InChIKey is GRMRSFJHOUGDAL-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H10ClFO6/c1-5(12(18)19-2)20-9-3-6(10(15)11(16)17)8(14)4-7(9)13/h3-5H,1-2H3,(H,16,17)/t5-/m1/s1.
What are the key properties of 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid?
2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid has a molecular weight of 304.66 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 141015580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).