ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate

C13H13ClO5 — CID 117458127

IUPACethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c2c(c1Cl)CCO2
InChIInChI=1S/C13H13ClO5/c1-3-18-13(16)11(15)8-6-9(17-2)12-7(10(8)14)4-5-19-12/h6H,3-5H2,1-2H3
InChIKeyMJTWIUMUCSAAHB-UHFFFAOYSA-N
MW284.69 g/mol
LogP2.03
Rot. Bonds4

About ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate

ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate (PubChem CID 117458127) has the molecular formula C13H13ClO5 and a molecular weight of 284.69 g/mol. Its IUPAC name is ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
PubChem CID117458127
Molecular FormulaC13H13ClO5
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Nameethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c2c(c1Cl)CCO2
InChIInChI=1S/C13H13ClO5/c1-3-18-13(16)11(15)8-6-9(17-2)12-7(10(8)14)4-5-19-12/h6H,3-5H2,1-2H3
InChIKeyMJTWIUMUCSAAHB-UHFFFAOYSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 52.03
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-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 117305849
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 117429741
4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 117275802
ethyl 2-(4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetate
CID 117471886
ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
CID 117458393
2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-2-amine
CID 117356405
1-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 117327727
1-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-2-ol
CID 117358761
3-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 117358684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate (CID 117458127) is ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(OC)c2c(c1Cl)CCO2.
What is the InChIKey of ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate?
The InChIKey is MJTWIUMUCSAAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-3-18-13(16)11(15)8-6-9(17-2)12-7(10(8)14)4-5-19-12/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate?
ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate has a molecular weight of 284.69 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate is sourced from PubChem (CID 117458127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).