4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile

C21H19NO4 — CID 11566460

IUPAC4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C(O)c2cc3ccc(OC4CCCCO4)cc3o2)cc1
InChIInChI=1S/C21H19NO4/c22-13-14-4-6-15(7-5-14)21(23)19-11-16-8-9-17(12-18(16)26-19)25-20-3-1-2-10-24-20/h4-9,11-12,20-21,23H,1-3,10H2
InChIKeyPZDKPFSSTZZVKZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.29
Rot. Bonds4

About 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile

4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile (PubChem CID 11566460) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile
PubChem CID11566460
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C(O)c2cc3ccc(OC4CCCCO4)cc3o2)cc1
InChIInChI=1S/C21H19NO4/c22-13-14-4-6-15(7-5-14)21(23)19-11-16-8-9-17(12-18(16)26-19)25-20-3-1-2-10-24-20/h4-9,11-12,20-21,23H,1-3,10H2
InChIKeyPZDKPFSSTZZVKZ-UHFFFAOYSA-N
XLogP4.29
TPSA75.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile
CID 129386640
5-(oxan-2-yloxy)-1-benzofuran
CID 67340749
5-(oxan-2-yloxy)naphthalene-2-carbonitrile
CID 67656854
2-(3,4-dimethylphenoxy)oxane
CID 10987441
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059
4-(oxan-2-yloxy)phenol
CID 11745519
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one
CID 59543394
4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
CID 67026365
2-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]acetaldehyde
CID 87795806
[(2R)-oxan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 98108373
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile (CID 11566460) is 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile is N#Cc1ccc(C(O)c2cc3ccc(OC4CCCCO4)cc3o2)cc1.
What is the InChIKey of 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile?
The InChIKey is PZDKPFSSTZZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c22-13-14-4-6-15(7-5-14)21(23)19-11-16-8-9-17(12-18(16)26-19)25-20-3-1-2-10-24-20/h4-9,11-12,20-21,23H,1-3,10H2.
What are the key properties of 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile?
4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile has a molecular weight of 349.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[6-(oxan-2-yloxy)-1-benzofuran-2-yl]methyl]benzonitrile is sourced from PubChem (CID 11566460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).