ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate

C13H17ClO3 — CID 174385109

IUPACethyl 4-(4-chlorooxy-2-methylphenyl)butanoate
SMILESCCOC(=O)CCCc1ccc(OCl)cc1C
InChIInChI=1S/C13H17ClO3/c1-3-16-13(15)6-4-5-11-7-8-12(17-14)9-10(11)2/h7-9H,3-6H2,1-2H3
InChIKeyUXBKTNCWKQMTHU-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate

ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate (PubChem CID 174385109) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorooxy-2-methylphenyl)butanoate
PubChem CID174385109
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-(4-chlorooxy-2-methylphenyl)butanoate
SMILESCCOC(=O)CCCc1ccc(OCl)cc1C
InChIInChI=1S/C13H17ClO3/c1-3-16-13(15)6-4-5-11-7-8-12(17-14)9-10(11)2/h7-9H,3-6H2,1-2H3
InChIKeyUXBKTNCWKQMTHU-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
ethyl 4-(4-ethoxy-2,5-dimethylphenyl)butanoate
CID 82350381
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
ethyl 4-[2-[(dimethylamino)methyl]phenyl]butanoate
CID 159268955
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate
CID 139673460
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
1-(2-methyl-4-propoxyphenyl)heptan-4-one
CID 83936884
ethyl 4-(4-methylphenyl)butanoate
CID 10013221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate?
The IUPAC name of ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate (CID 174385109) is ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate is CCOC(=O)CCCc1ccc(OCl)cc1C.
What is the InChIKey of ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate?
The InChIKey is UXBKTNCWKQMTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-16-13(15)6-4-5-11-7-8-12(17-14)9-10(11)2/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate?
ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate has a molecular weight of 256.73 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate is sourced from PubChem (CID 174385109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).