3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one

C13H17ClO3 — CID 146006279

IUPAC3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)(C)CCl)c(OC)c1
InChIInChI=1S/C13H17ClO3/c1-13(2,8-14)12(15)10-6-5-9(16-3)7-11(10)17-4/h5-7H,8H2,1-4H3
InChIKeyHYSIUCHOUCTGGM-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.15
Rot. Bonds5

About 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one

3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one (PubChem CID 146006279) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
PubChem CID146006279
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)(C)CCl)c(OC)c1
InChIInChI=1S/C13H17ClO3/c1-13(2,8-14)12(15)10-6-5-9(16-3)7-11(10)17-4/h5-7H,8H2,1-4H3
InChIKeyHYSIUCHOUCTGGM-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-ethyl-2-hydroxybutan-1-one
CID 103446903
1-(2,4-dimethoxyphenyl)-2-methyl-2-phenylpropan-1-one
CID 63084833
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
2,4-dimethoxybenzoate
CID 6947027
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 60645739
1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006273
tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 102421540
N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethoxybenzamide
CID 106168512
2-(1-chloro-2-methylpropan-2-yl)-1,4-dimethoxybenzene
CID 82081447
1-(1-chloro-2-methylpropan-2-yl)-2,4-dimethoxybenzene
CID 82081448

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one (CID 146006279) is 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one is COc1ccc(C(=O)C(C)(C)CCl)c(OC)c1.
What is the InChIKey of 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is HYSIUCHOUCTGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(2,8-14)12(15)10-6-5-9(16-3)7-11(10)17-4/h5-7H,8H2,1-4H3.
What are the key properties of 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one?
3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 256.73 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146006279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).