ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate

C12H14O4 — CID 139928495

IUPACethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(C)COc2cccc(O)c21
InChIInChI=1S/C12H14O4/c1-3-15-11(14)12(2)7-16-9-6-4-5-8(13)10(9)12/h4-6,13H,3,7H2,1-2H3
InChIKeyNHUGNASRGBWDDZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.61
Rot. Bonds2

About ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate

ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate (PubChem CID 139928495) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate
PubChem CID139928495
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(C)COc2cccc(O)c21
InChIInChI=1S/C12H14O4/c1-3-15-11(14)12(2)7-16-9-6-4-5-8(13)10(9)12/h4-6,13H,3,7H2,1-2H3
InChIKeyNHUGNASRGBWDDZ-UHFFFAOYSA-N
XLogP1.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate (CID 139928495) is ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate is CCOC(=O)C1(C)COc2cccc(O)c21.
What is the InChIKey of ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate?
The InChIKey is NHUGNASRGBWDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-11(14)12(2)7-16-9-6-4-5-8(13)10(9)12/h4-6,13H,3,7H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate?
ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-methyl-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 139928495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).