ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate

C14H17ClO4 — CID 117458393

IUPACethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C(C)C)cc(OC)c1Cl
InChIInChI=1S/C14H17ClO4/c1-5-19-14(17)13(16)10-6-9(8(2)3)7-11(18-4)12(10)15/h6-8H,5H2,1-4H3
InChIKeyLJPTWIQAWFHNIH-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.22
Rot. Bonds5

About ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate

ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate (PubChem CID 117458393) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
PubChem CID117458393
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Nameethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C(C)C)cc(OC)c1Cl
InChIInChI=1S/C14H17ClO4/c1-5-19-14(17)13(16)10-6-9(8(2)3)7-11(18-4)12(10)15/h6-8H,5H2,1-4H3
InChIKeyLJPTWIQAWFHNIH-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
CID 117419486
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
2-amino-1-(2-chloro-3-methoxy-5-propan-2-ylphenyl)ethanone
CID 117356480
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
3-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430043
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 117458127
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate (CID 117458393) is ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C(C)C)cc(OC)c1Cl.
What is the InChIKey of ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate?
The InChIKey is LJPTWIQAWFHNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-5-19-14(17)13(16)10-6-9(8(2)3)7-11(18-4)12(10)15/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate?
ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate has a molecular weight of 284.74 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate is sourced from PubChem (CID 117458393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).