ethyl 2-(2-chloropropanoyl)-3-methylbenzoate

C13H15ClO3 — CID 134631728

IUPACethyl 2-(2-chloropropanoyl)-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1C(=O)C(C)Cl
InChIInChI=1S/C13H15ClO3/c1-4-17-13(16)10-7-5-6-8(2)11(10)12(15)9(3)14/h5-7,9H,4H2,1-3H3
InChIKeyUOPUTDCQQJAJNB-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-(2-chloropropanoyl)-3-methylbenzoate

ethyl 2-(2-chloropropanoyl)-3-methylbenzoate (PubChem CID 134631728) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 2-(2-chloropropanoyl)-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-(2-chloropropanoyl)-3-methylbenzoate
PubChem CID134631728
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-(2-chloropropanoyl)-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1C(=O)C(C)Cl
InChIInChI=1S/C13H15ClO3/c1-4-17-13(16)10-7-5-6-8(2)11(10)12(15)9(3)14/h5-7,9H,4H2,1-3H3
InChIKeyUOPUTDCQQJAJNB-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.98
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

ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
CID 134644964
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706
ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate
CID 134643441
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134640787
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
CID 134641780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropropanoyl)-3-methylbenzoate?
The IUPAC name of ethyl 2-(2-chloropropanoyl)-3-methylbenzoate (CID 134631728) is ethyl 2-(2-chloropropanoyl)-3-methylbenzoate.
What is the SMILES notation for ethyl 2-(2-chloropropanoyl)-3-methylbenzoate?
The canonical SMILES for ethyl 2-(2-chloropropanoyl)-3-methylbenzoate is CCOC(=O)c1cccc(C)c1C(=O)C(C)Cl.
What is the InChIKey of ethyl 2-(2-chloropropanoyl)-3-methylbenzoate?
The InChIKey is UOPUTDCQQJAJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-4-17-13(16)10-7-5-6-8(2)11(10)12(15)9(3)14/h5-7,9H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-chloropropanoyl)-3-methylbenzoate?
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate has a molecular weight of 254.71 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropropanoyl)-3-methylbenzoate is sourced from PubChem (CID 134631728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).