methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate

C13H17ClO3 — CID 82553246

IUPACmethyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate
SMILESCCCOc1cc(C)c(Cl)cc1CC(=O)OC
InChIInChI=1S/C13H17ClO3/c1-4-5-17-12-6-9(2)11(14)7-10(12)8-13(15)16-3/h6-7H,4-5,8H2,1-3H3
InChIKeyLHWHFUMAWUAXCF-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.15
Rot. Bonds5

About methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate

methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate (PubChem CID 82553246) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate
PubChem CID82553246
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namemethyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate
SMILESCCCOc1cc(C)c(Cl)cc1CC(=O)OC
InChIInChI=1S/C13H17ClO3/c1-4-5-17-12-6-9(2)11(14)7-10(12)8-13(15)16-3/h6-7H,4-5,8H2,1-3H3
InChIKeyLHWHFUMAWUAXCF-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-chloro-2-(chloromethyl)-4-methylphenyl]acetate
CID 171016020
methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate
CID 82551620
propan-2-yl 2-(5-chloro-2-ethoxy-4-methylphenyl)acetate
CID 82553264
1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
CID 83937827
methyl 2-(5-chloro-2-formyl-4-methylphenyl)acetate
CID 171021917
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
3-(5-chloro-4-methyl-2-propoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83937750
5-(5-chloro-4-methyl-2-propoxyphenyl)pentane-2,3-diol
CID 83937823
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
2-(aminomethyl)-4-(5-chloro-4-methyl-2-propoxyphenyl)-3-methylbutan-1-ol
CID 83937730
6-(5-chloro-4-methyl-2-propoxyphenyl)-2-methylhexan-3-amine
CID 83937719
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate?
The IUPAC name of methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate (CID 82553246) is methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate?
The canonical SMILES for methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate is CCCOc1cc(C)c(Cl)cc1CC(=O)OC.
What is the InChIKey of methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate?
The InChIKey is LHWHFUMAWUAXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-4-5-17-12-6-9(2)11(14)7-10(12)8-13(15)16-3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate?
methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate has a molecular weight of 256.73 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate is sourced from PubChem (CID 82553246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).