[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H16Cl2O3 — CID 2349048

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1C
InChIInChI=1S/C15H16Cl2O3/c1-9-4-5-11(6-10(9)2)12(18)7-20-13(19)14(3)8-15(14,16)17/h4-6H,7-8H2,1-3H3/t14-/m0/s1
InChIKeyOJRMWMYRKTZEMZ-AWEZNQCLSA-N
MW315.20 g/mol
LogP3.61
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2349048) has the molecular formula C15H16Cl2O3 and a molecular weight of 315.20 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2349048
Molecular FormulaC15H16Cl2O3
Molecular Weight315.20 g/mol
Exact Mass314.05
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1C
InChIInChI=1S/C15H16Cl2O3/c1-9-4-5-11(6-10(9)2)12(18)7-20-13(19)14(3)8-15(14,16)17/h4-6H,7-8H2,1-3H3/t14-/m0/s1
InChIKeyOJRMWMYRKTZEMZ-AWEZNQCLSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-naphthalen-2-yl-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 17464453
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319272
[2-(4-methoxyphenyl)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2379090
methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7863945
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 2418966
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619150
methyl 4-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 9454627
[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1218644
(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55318997
[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2391720
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619183

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2349048) is [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1ccc(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is OJRMWMYRKTZEMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16Cl2O3/c1-9-4-5-11(6-10(9)2)12(18)7-20-13(19)14(3)8-15(14,16)17/h4-6H,7-8H2,1-3H3/t14-/m0/s1.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 315.20 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2349048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).