2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone

C13H17ClO2 — CID 82053916

IUPAC2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone
SMILESCCCOc1cc(C)c(C)cc1C(=O)CCl
InChIInChI=1S/C13H17ClO2/c1-4-5-16-13-7-10(3)9(2)6-11(13)12(15)8-14/h6-7H,4-5,8H2,1-3H3
InChIKeyCCMLUCKTHDMEAZ-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.51
Rot. Bonds5

About 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone

2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone (PubChem CID 82053916) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone
PubChem CID82053916
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone
SMILESCCCOc1cc(C)c(C)cc1C(=O)CCl
InChIInChI=1S/C13H17ClO2/c1-4-5-16-13-7-10(3)9(2)6-11(13)12(15)8-14/h6-7H,4-5,8H2,1-3H3
InChIKeyCCMLUCKTHDMEAZ-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2,5-dimethyl-4-propoxyphenyl)ethanone
CID 82053559
1-(4,5-dimethyl-2-propoxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 93193762
1-(2-ethoxy-4,5-dimethylphenyl)propan-1-one
CID 82053867
2-chloro-1-(2-ethyl-4-propoxyphenyl)ethanone
CID 82267367
2-chloro-1-(4,5-dichloro-2-ethoxyphenyl)ethanone
CID 82553894
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
CID 82295620
3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584
4,5-dimethyl-2-propoxyphenol
CID 82053946
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
1-(2,5-dimethyl-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193553

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone (CID 82053916) is 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone is CCCOc1cc(C)c(C)cc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone?
The InChIKey is CCMLUCKTHDMEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-5-16-13-7-10(3)9(2)6-11(13)12(15)8-14/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone?
2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone has a molecular weight of 240.73 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone is sourced from PubChem (CID 82053916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).