ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate

C13H15ClO3 — CID 134614553

IUPACethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(CC(=O)CCl)cc1C
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)12-5-4-10(6-9(12)2)7-11(15)8-14/h4-6H,3,7-8H2,1-2H3
InChIKeyIBJMUGHHMWVZCX-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.52
Rot. Bonds5

About ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate

ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate (PubChem CID 134614553) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
PubChem CID134614553
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(CC(=O)CCl)cc1C
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)12-5-4-10(6-9(12)2)7-11(15)8-14/h4-6H,3,7-8H2,1-2H3
InChIKeyIBJMUGHHMWVZCX-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
CID 134648563
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
CID 147606579
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate
CID 134648612
5-(3-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641855
ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
CID 134633166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate?
The IUPAC name of ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate (CID 134614553) is ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate.
What is the SMILES notation for ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate?
The canonical SMILES for ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate is CCOC(=O)c1ccc(CC(=O)CCl)cc1C.
What is the InChIKey of ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate?
The InChIKey is IBJMUGHHMWVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-17-13(16)12-5-4-10(6-9(12)2)7-11(15)8-14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate?
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate has a molecular weight of 254.71 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate is sourced from PubChem (CID 134614553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).