ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate

C12H11ClO4 — CID 148546105

IUPACethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cc(Cl)c(O)cc2c1C
InChIInChI=1S/C12H11ClO4/c1-3-16-12(15)11-6(2)7-4-9(14)8(13)5-10(7)17-11/h4-5,14H,3H2,1-2H3
InChIKeyXPVLEZDGHFWKAB-UHFFFAOYSA-N
MW254.67 g/mol
LogP3.28
Rot. Bonds2

About ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate

ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 148546105) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID148546105
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Nameethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cc(Cl)c(O)cc2c1C
InChIInChI=1S/C12H11ClO4/c1-3-16-12(15)11-6(2)7-4-9(14)8(13)5-10(7)17-11/h4-5,14H,3H2,1-2H3
InChIKeyXPVLEZDGHFWKAB-UHFFFAOYSA-N
XLogP3.28
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
ethyl 6-chloro-3-iodo-1-benzofuran-2-carboxylate
CID 168780929
ethyl 6-ethoxy-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 19861186
ethyl 2-(dimethylamino)-7-methylfuro[3,2-f][1,3]benzothiazole-6-carboxylate
CID 20876843
ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine
CID 145274258
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 78831811
ethyl 5-fluoro-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 54073356
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate (CID 148546105) is ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cc(Cl)c(O)cc2c1C.
What is the InChIKey of ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is XPVLEZDGHFWKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-3-16-12(15)11-6(2)7-4-9(14)8(13)5-10(7)17-11/h4-5,14H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate?
ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 254.67 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-hydroxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 148546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).