3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid

C10H8Cl2O4 — CID 116917973

IUPAC3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
SMILESCOc1cc(Cl)c(C(=O)CC(=O)O)cc1Cl
InChIInChI=1S/C10H8Cl2O4/c1-16-9-3-6(11)5(2-7(9)12)8(13)4-10(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyNEMFLSCECCMGLO-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.66
Rot. Bonds4

About 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid

3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid (PubChem CID 116917973) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
PubChem CID116917973
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
SMILESCOc1cc(Cl)c(C(=O)CC(=O)O)cc1Cl
InChIInChI=1S/C10H8Cl2O4/c1-16-9-3-6(11)5(2-7(9)12)8(13)4-10(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyNEMFLSCECCMGLO-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid
CID 19869661
2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid
CID 117358488
1-(2,4-dichloro-5-methoxyphenyl)-2-phenylethanone
CID 83988374
1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
1-(2-chloro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 43162219
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one
CID 146009948
1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one
CID 43340681
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid (CID 116917973) is 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid is COc1cc(Cl)c(C(=O)CC(=O)O)cc1Cl.
What is the InChIKey of 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid?
The InChIKey is NEMFLSCECCMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c1-16-9-3-6(11)5(2-7(9)12)8(13)4-10(14)15/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid?
3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid has a molecular weight of 263.08 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 116917973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).