ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate

C13H15ClO5 — CID 117462293

IUPACethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)c(OC)cc1OCC
InChIInChI=1S/C13H15ClO5/c1-4-18-10-7-11(17-3)9(14)6-8(10)12(15)13(16)19-5-2/h6-7H,4-5H2,1-3H3
InChIKeyRRJYIMGXDWFZME-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.49
Rot. Bonds6

About ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate

ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate (PubChem CID 117462293) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
PubChem CID117462293
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Nameethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)c(OC)cc1OCC
InChIInChI=1S/C13H15ClO5/c1-4-18-10-7-11(17-3)9(14)6-8(10)12(15)13(16)19-5-2/h6-7H,4-5H2,1-3H3
InChIKeyRRJYIMGXDWFZME-UHFFFAOYSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
CID 83959343
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
CID 117358575
1-chloro-2-ethoxy-4-methoxy-5-methylbenzene
CID 71068382
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate (CID 117462293) is ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(Cl)c(OC)cc1OCC.
What is the InChIKey of ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate?
The InChIKey is RRJYIMGXDWFZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-4-18-10-7-11(17-3)9(14)6-8(10)12(15)13(16)19-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate?
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate has a molecular weight of 286.71 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117462293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).