ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate

C14H17ClO5 — CID 117484389

IUPACethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)cc(OC)c(OC)c1CC
InChIInChI=1S/C14H17ClO5/c1-5-8-11(12(16)14(17)20-6-2)9(15)7-10(18-3)13(8)19-4/h7H,5-6H2,1-4H3
InChIKeyMEBBTYWZKDGBSW-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate

ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate (PubChem CID 117484389) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
PubChem CID117484389
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Nameethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)cc(OC)c(OC)c1CC
InChIInChI=1S/C14H17ClO5/c1-5-8-11(12(16)14(17)20-6-2)9(15)7-10(18-3)13(8)19-4/h7H,5-6H2,1-4H3
InChIKeyMEBBTYWZKDGBSW-UHFFFAOYSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.67
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-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
3-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)propan-1-ol
CID 117400668
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one
CID 117436956
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
ethyl (E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enoate
CID 10567984
ethyl 2-oxo-2-(2,3,5-trifluoro-6-methoxyphenyl)acetate
CID 117409582
1-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)propan-2-ol
CID 117400677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate (CID 117484389) is ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(Cl)cc(OC)c(OC)c1CC.
What is the InChIKey of ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate?
The InChIKey is MEBBTYWZKDGBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-5-8-11(12(16)14(17)20-6-2)9(15)7-10(18-3)13(8)19-4/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate?
ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate has a molecular weight of 300.74 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117484389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).