ethyl 2-(3-chloropropanoyl)-5-methylbenzoate

C13H15ClO3 — CID 134631759

IUPACethyl 2-(3-chloropropanoyl)-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1C(=O)CCCl
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)11-8-9(2)4-5-10(11)12(15)6-7-14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyUOYZLTTUPJWQCC-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-(3-chloropropanoyl)-5-methylbenzoate

ethyl 2-(3-chloropropanoyl)-5-methylbenzoate (PubChem CID 134631759) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 2-(3-chloropropanoyl)-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropanoyl)-5-methylbenzoate
PubChem CID134631759
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-(3-chloropropanoyl)-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1C(=O)CCCl
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)11-8-9(2)4-5-10(11)12(15)6-7-14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyUOYZLTTUPJWQCC-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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 2-(3-chloropropanoyl)-5-cyanobenzoate
CID 134645141
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131499236
3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
ethyl 4-methyl-2-(4-methylbenzoyl)benzoate
CID 102187690
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
CID 134642724
ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134641816
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate
CID 141353503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropanoyl)-5-methylbenzoate?
The IUPAC name of ethyl 2-(3-chloropropanoyl)-5-methylbenzoate (CID 134631759) is ethyl 2-(3-chloropropanoyl)-5-methylbenzoate.
What is the SMILES notation for ethyl 2-(3-chloropropanoyl)-5-methylbenzoate?
The canonical SMILES for ethyl 2-(3-chloropropanoyl)-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1C(=O)CCCl.
What is the InChIKey of ethyl 2-(3-chloropropanoyl)-5-methylbenzoate?
The InChIKey is UOYZLTTUPJWQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-17-13(16)11-8-9(2)4-5-10(11)12(15)6-7-14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-(3-chloropropanoyl)-5-methylbenzoate?
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate has a molecular weight of 254.71 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropanoyl)-5-methylbenzoate is sourced from PubChem (CID 134631759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).