ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate

C13H15ClO5 — CID 86748689

IUPACethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1cc(OC)ccc1Cl
InChIInChI=1S/C13H15ClO5/c1-3-18-13(16)6-9(15)8-19-12-7-10(17-2)4-5-11(12)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyNRSQLKDOUZKPQJ-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.25
Rot. Bonds7

About ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate

ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate (PubChem CID 86748689) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
PubChem CID86748689
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Nameethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1cc(OC)ccc1Cl
InChIInChI=1S/C13H15ClO5/c1-3-18-13(16)6-9(15)8-19-12-7-10(17-2)4-5-11(12)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyNRSQLKDOUZKPQJ-UHFFFAOYSA-N
XLogP2.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate
CID 60644149
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
CID 60643754
(2-carbamoyl-5-methoxyphenyl) 2-(2,5-dichlorophenoxy)acetate
CID 18272979
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
ethyl 4-[(3-methoxyphenyl)methoxy]-3-oxobutanoate
CID 63892220
ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
CID 60643861
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate (CID 86748689) is ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COc1cc(OC)ccc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate?
The InChIKey is NRSQLKDOUZKPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-3-18-13(16)6-9(15)8-19-12-7-10(17-2)4-5-11(12)14/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate?
ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate has a molecular weight of 286.71 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate is sourced from PubChem (CID 86748689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).