2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile

C13H15NO4 — CID 11770800

IUPAC2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile
SMILESCCOC1Oc2cc(OC)cc(O)c2[C@H]1CC#N
InChIInChI=1S/C13H15NO4/c1-3-17-13-9(4-5-14)12-10(15)6-8(16-2)7-11(12)18-13/h6-7,9,13,15H,3-4H2,1-2H3/t9-,13?/m1/s1
InChIKeyXVFNGZIRZVGQHX-CGCSKFHYSA-N
MW249.27 g/mol
LogP2.15
Rot. Bonds4

About 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile

2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile (PubChem CID 11770800) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile
PubChem CID11770800
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile
SMILESCCOC1Oc2cc(OC)cc(O)c2[C@H]1CC#N
InChIInChI=1S/C13H15NO4/c1-3-17-13-9(4-5-14)12-10(15)6-8(16-2)7-11(12)18-13/h6-7,9,13,15H,3-4H2,1-2H3/t9-,13?/m1/s1
InChIKeyXVFNGZIRZVGQHX-CGCSKFHYSA-N
XLogP2.15
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,8bS)-6-methoxy-3a,8b-dihydrofuro[2,3-b][1]benzofuran-8-ol
CID 23256596
4,5-dihydroxy-7-methoxy-2-phenyl-4H-chromen-3-one
CID 69045097
2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile
CID 21435207
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
CID 18177409
7-methoxy-2,2-dimethyl-3,4-dihydrochromene-4,5-diol
CID 13123193
(1R,3R)-6-methoxy-1,2,2,3-tetramethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
CID 15489411
3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609
2-(2-hydroxy-4-methoxyphenoxy)acetonitrile
CID 130057675
N-(4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl)methanesulfonamide
CID 139815678
(4S)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 71533318
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 10599886
(2R,3R,4S)-3-[(2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5-diol
CID 162833405

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile?
The IUPAC name of 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile (CID 11770800) is 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile is CCOC1Oc2cc(OC)cc(O)c2[C@H]1CC#N.
What is the InChIKey of 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile?
The InChIKey is XVFNGZIRZVGQHX-CGCSKFHYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-17-13-9(4-5-14)12-10(15)6-8(16-2)7-11(12)18-13/h6-7,9,13,15H,3-4H2,1-2H3/t9-,13?/m1/s1.
What are the key properties of 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile?
2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-ethoxy-4-hydroxy-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetonitrile is sourced from PubChem (CID 11770800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).