ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate

C13H17ClO2 — CID 91605979

IUPACethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
SMILESCCOC(=O)CCc1cc(C)c(Cl)cc1C
InChIInChI=1S/C13H17ClO2/c1-4-16-13(15)6-5-11-7-10(3)12(14)8-9(11)2/h7-8H,4-6H2,1-3H3
InChIKeyRMFYFVUGQPOZFX-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.45
Rot. Bonds4

About ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate

ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate (PubChem CID 91605979) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
PubChem CID91605979
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Nameethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
SMILESCCOC(=O)CCc1cc(C)c(Cl)cc1C
InChIInChI=1S/C13H17ClO2/c1-4-16-13(15)6-5-11-7-10(3)12(14)8-9(11)2/h7-8H,4-6H2,1-3H3
InChIKeyRMFYFVUGQPOZFX-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(4-hydroxy-2,5-dimethylphenyl)propanoate
CID 58566683
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 3-(4-methyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 58753933
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 4-(4-ethoxy-2,5-dimethylphenyl)butanoate
CID 82350381
ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate
CID 64990371
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
(2-ethoxy-2-oxoethyl) 3-(2,3-dichlorophenyl)propanoate
CID 78877457
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate
CID 118198123

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate?
The IUPAC name of ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate (CID 91605979) is ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate is CCOC(=O)CCc1cc(C)c(Cl)cc1C.
What is the InChIKey of ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate?
The InChIKey is RMFYFVUGQPOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-16-13(15)6-5-11-7-10(3)12(14)8-9(11)2/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate?
ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate has a molecular weight of 240.73 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate is sourced from PubChem (CID 91605979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).