2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride

C10H9ClO4 — CID 141177100

IUPAC2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
SMILESCOc1ccc(C(=O)C(=O)Cl)cc1OC
InChIInChI=1S/C10H9ClO4/c1-14-7-4-3-6(5-8(7)15-2)9(12)10(11)13/h3-5H,1-2H3
InChIKeyCLCXDJXACICRDE-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.65
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride

2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride (PubChem CID 141177100) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
PubChem CID141177100
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
SMILESCOc1ccc(C(=O)C(=O)Cl)cc1OC
InChIInChI=1S/C10H9ClO4/c1-14-7-4-3-6(5-8(7)15-2)9(12)10(11)13/h3-5H,1-2H3
InChIKeyCLCXDJXACICRDE-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
3,4-dimethoxybenzoic acid;methanol
CID 144580050
methyl 4-[2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]-2-oxoacetyl]benzoate
CID 172869627
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
2-(3,4-dimethoxyphenyl)-2-oxo-N-propylacetamide
CID 94269258
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342
butan-1-amine;3,4-dimethoxybenzoyl chloride
CID 159626817

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride (CID 141177100) is 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride is COc1ccc(C(=O)C(=O)Cl)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride?
The InChIKey is CLCXDJXACICRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-14-7-4-3-6(5-8(7)15-2)9(12)10(11)13/h3-5H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride?
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride has a molecular weight of 228.63 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride is sourced from PubChem (CID 141177100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).