methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate

C13H15ClO3 — CID 134614159

IUPACmethyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)ccc1CC(=O)CCl
InChIInChI=1S/C13H15ClO3/c1-9-3-4-10(6-12(15)8-14)11(5-9)7-13(16)17-2/h3-5H,6-8H2,1-2H3
InChIKeyVUCNIZLKUIMIHD-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate

methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate (PubChem CID 134614159) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate
PubChem CID134614159
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Namemethyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)ccc1CC(=O)CCl
InChIInChI=1S/C13H15ClO3/c1-9-3-4-10(6-12(15)8-14)11(5-9)7-13(16)17-2/h3-5H,6-8H2,1-2H3
InChIKeyVUCNIZLKUIMIHD-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.06
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

methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one
CID 130895679
1-chloro-3-(4-methyl-2-sulfanylphenyl)propan-2-one
CID 130777720
1-chloro-3-(2-iodo-5-methylphenyl)propan-2-one
CID 130939127
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
methyl 2-(1-chloro-6-methylnaphthalen-2-yl)acetate
CID 54155467
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
methyl 2-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
methyl 2-(5-methyl-2-phenoxyphenyl)acetate
CID 158548362

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate?
The IUPAC name of methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate (CID 134614159) is methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate is COC(=O)Cc1cc(C)ccc1CC(=O)CCl.
What is the InChIKey of methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate?
The InChIKey is VUCNIZLKUIMIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-9-3-4-10(6-12(15)8-14)11(5-9)7-13(16)17-2/h3-5H,6-8H2,1-2H3.
What are the key properties of methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate?
methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate has a molecular weight of 254.71 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]acetate is sourced from PubChem (CID 134614159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).