ethyl 3-(2,6-dichlorophenyl)butanoate

C12H14Cl2O2 — CID 145081083

IUPACethyl 3-(2,6-dichlorophenyl)butanoate
SMILESCCOC(=O)CC(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-3-16-11(15)7-8(2)12-9(13)5-4-6-10(12)14/h4-6,8H,3,7H2,1-2H3
InChIKeyWYMZELNWFKVMEL-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.05
Rot. Bonds4

About ethyl 3-(2,6-dichlorophenyl)butanoate

ethyl 3-(2,6-dichlorophenyl)butanoate (PubChem CID 145081083) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is ethyl 3-(2,6-dichlorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichlorophenyl)butanoate
PubChem CID145081083
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Nameethyl 3-(2,6-dichlorophenyl)butanoate
SMILESCCOC(=O)CC(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-3-16-11(15)7-8(2)12-9(13)5-4-6-10(12)14/h4-6,8H,3,7H2,1-2H3
InChIKeyWYMZELNWFKVMEL-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate
CID 140815184
ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate
CID 124926176
ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate
CID 174422298
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
CID 64540330
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
ethyl 2-(2,6-dichloro-N-(2-ethoxy-2-oxoethyl)anilino)acetate
CID 171623851
ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate
CID 83043683
ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 97028994
ethyl 3-(2,3-dichlorophenyl)-3-(diethylamino)propanoate
CID 64542042
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichlorophenyl)butanoate?
The IUPAC name of ethyl 3-(2,6-dichlorophenyl)butanoate (CID 145081083) is ethyl 3-(2,6-dichlorophenyl)butanoate.
What is the SMILES notation for ethyl 3-(2,6-dichlorophenyl)butanoate?
The canonical SMILES for ethyl 3-(2,6-dichlorophenyl)butanoate is CCOC(=O)CC(C)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 3-(2,6-dichlorophenyl)butanoate?
The InChIKey is WYMZELNWFKVMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-3-16-11(15)7-8(2)12-9(13)5-4-6-10(12)14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2,6-dichlorophenyl)butanoate?
ethyl 3-(2,6-dichlorophenyl)butanoate has a molecular weight of 261.15 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichlorophenyl)butanoate is sourced from PubChem (CID 145081083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).