ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate

C12H12O4 — CID 761240

IUPACethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CO
InChIInChI=1S/C12H12O4/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6,13H,2,7H2,1H3
InChIKeyBPYUKPVQXNBCFH-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.10
Rot. Bonds3

About ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate

ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 761240) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate
PubChem CID761240
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Nameethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CO
InChIInChI=1S/C12H12O4/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6,13H,2,7H2,1H3
InChIKeyBPYUKPVQXNBCFH-UHFFFAOYSA-N
XLogP2.10
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate (CID 761240) is ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CO.
What is the InChIKey of ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is BPYUKPVQXNBCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6,13H,2,7H2,1H3.
What are the key properties of ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate?
ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 761240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).