2-[dichloro(phenyl)methoxy]-2-oxoacetic acid

C9H6Cl2O4 — CID 69112894

IUPAC2-[dichloro(phenyl)methoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(Cl)(Cl)c1ccccc1
InChIInChI=1S/C9H6Cl2O4/c10-9(11,15-8(14)7(12)13)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKeyACGSNNVRSXCHJA-UHFFFAOYSA-N
MW249.05 g/mol
LogP1.90
Rot. Bonds2

About 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid

2-[dichloro(phenyl)methoxy]-2-oxoacetic acid (PubChem CID 69112894) has the molecular formula C9H6Cl2O4 and a molecular weight of 249.05 g/mol. Its IUPAC name is 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[dichloro(phenyl)methoxy]-2-oxoacetic acid
PubChem CID69112894
Molecular FormulaC9H6Cl2O4
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name2-[dichloro(phenyl)methoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(Cl)(Cl)c1ccccc1
InChIInChI=1S/C9H6Cl2O4/c10-9(11,15-8(14)7(12)13)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKeyACGSNNVRSXCHJA-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[dichloro(phenyl)methyl] carbamate
CID 66779545
[dichloro(phenyl)methyl] indole-1-carboxylate
CID 173362473
2-chloro-1,2,2-triphenylethanone
CID 11301235
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 140979566
ditrityl 2-chloropropanedioate
CID 139617895
dichloro(phenyl)methanol
CID 25493
4-[dichloro(phenyl)methyl]benzoic acid
CID 57006403
2,2-dibromo-2-phenylacetyl chloride
CID 56990356
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
CID 91042955
ditrityl but-2-enedioate
CID 54115376

Frequently Asked Questions

What is the IUPAC name of 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid?
The IUPAC name of 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid (CID 69112894) is 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid is O=C(O)C(=O)OC(Cl)(Cl)c1ccccc1.
What is the InChIKey of 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid?
The InChIKey is ACGSNNVRSXCHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O4/c10-9(11,15-8(14)7(12)13)6-4-2-1-3-5-6/h1-5H,(H,12,13).
What are the key properties of 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid?
2-[dichloro(phenyl)methoxy]-2-oxoacetic acid has a molecular weight of 249.05 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(phenyl)methoxy]-2-oxoacetic acid is sourced from PubChem (CID 69112894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).