4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate

C13H14O4 — CID 91575458

IUPAC4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate
SMILESCC(CCO)OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H14O4/c1-9(6-7-14)16-13(15)12-8-10-4-2-3-5-11(10)17-12/h2-5,8-9,14H,6-7H2,1H3
InChIKeyGGWWDSNYUDNTLI-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.36
Rot. Bonds4

About 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate

4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate (PubChem CID 91575458) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate
PubChem CID91575458
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate
SMILESCC(CCO)OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H14O4/c1-9(6-7-14)16-13(15)12-8-10-4-2-3-5-11(10)17-12/h2-5,8-9,14H,6-7H2,1H3
InChIKeyGGWWDSNYUDNTLI-UHFFFAOYSA-N
XLogP2.36
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzhydryl 1-benzofuran-2-carboxylate
CID 7210554
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210580
N-(1-hydroxy-4-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 103751093
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193834
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193796
CID 171632715
CID 171632715
N-[2-(2-hydroxyethyl)-4-methylpentyl]-1-benzofuran-2-carboxamide
CID 111662507
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
CID 7033522
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193774
(4-methoxyphenyl) 1-benzofuran-2-carboxylate
CID 659898

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate?
The IUPAC name of 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate (CID 91575458) is 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate.
What is the SMILES notation for 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate?
The canonical SMILES for 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate is CC(CCO)OC(=O)c1cc2ccccc2o1.
What is the InChIKey of 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate?
The InChIKey is GGWWDSNYUDNTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(6-7-14)16-13(15)12-8-10-4-2-3-5-11(10)17-12/h2-5,8-9,14H,6-7H2,1H3.
What are the key properties of 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate?
4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate is sourced from PubChem (CID 91575458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).