2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile

C19H17NO5 — CID 167961672

IUPAC2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(O)COc2ccc3c(c2)OCC3=O)cc1
InChIInChI=1S/C19H17NO5/c20-8-7-13-1-3-15(4-2-13)23-10-14(21)11-24-16-5-6-17-18(22)12-25-19(17)9-16/h1-6,9,14,21H,7,10-12H2
InChIKeyHJVRHABVMARUGA-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.15
Rot. Bonds7

About 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile

2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile (PubChem CID 167961672) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile
PubChem CID167961672
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(O)COc2ccc3c(c2)OCC3=O)cc1
InChIInChI=1S/C19H17NO5/c20-8-7-13-1-3-15(4-2-13)23-10-14(21)11-24-16-5-6-17-18(22)12-25-19(17)9-16/h1-6,9,14,21H,7,10-12H2
InChIKeyHJVRHABVMARUGA-UHFFFAOYSA-N
XLogP2.15
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-hydroxy-3-propan-2-yloxypropoxy)-1-benzofuran-3-one
CID 63989056
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
6-[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propoxy]-1-benzofuran-3-one
CID 167926452
2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile
CID 65498624
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515
2-[(3-oxo-1-benzofuran-6-yl)oxy]acetamide
CID 60772542
6-[(4-ethylphenyl)methoxy]-1-benzofuran-3-one
CID 63097467
3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
CID 16776711
2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile
CID 63097294
5-[(3-oxo-1-benzofuran-6-yl)oxymethyl]furan-2-carboxylic acid
CID 43516994
2-[(3-oxo-1-benzofuran-6-yl)oxy]-N-propan-2-ylacetamide
CID 60772248

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile (CID 167961672) is 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile is N#CCc1ccc(OCC(O)COc2ccc3c(c2)OCC3=O)cc1.
What is the InChIKey of 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile?
The InChIKey is HJVRHABVMARUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c20-8-7-13-1-3-15(4-2-13)23-10-14(21)11-24-16-5-6-17-18(22)12-25-19(17)9-16/h1-6,9,14,21H,7,10-12H2.
What are the key properties of 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile?
2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile has a molecular weight of 339.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile is sourced from PubChem (CID 167961672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).