4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile

C22H25NO4 — CID 129386640

IUPAC4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile
SMILESN#Cc1ccc([C@H](CCCO)Oc2ccc(O[C@H]3CCCCO3)cc2)cc1
InChIInChI=1S/C22H25NO4/c23-16-17-6-8-18(9-7-17)21(4-3-14-24)26-19-10-12-20(13-11-19)27-22-5-1-2-15-25-22/h6-13,21-22,24H,1-5,14-15H2/t21-,22-/m0/s1
InChIKeyXODQBWQBRHQYOI-VXKWHMMOSA-N
MW367.45 g/mol
LogP4.36
Rot. Bonds8

About 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile

4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile (PubChem CID 129386640) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile
PubChem CID129386640
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile
SMILESN#Cc1ccc([C@H](CCCO)Oc2ccc(O[C@H]3CCCCO3)cc2)cc1
InChIInChI=1S/C22H25NO4/c23-16-17-6-8-18(9-7-17)21(4-3-14-24)26-19-10-12-20(13-11-19)27-22-5-1-2-15-25-22/h6-13,21-22,24H,1-5,14-15H2/t21-,22-/m0/s1
InChIKeyXODQBWQBRHQYOI-VXKWHMMOSA-N
XLogP4.36
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 168763543
CID 168763543
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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile?
The IUPAC name of 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile (CID 129386640) is 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile?
The canonical SMILES for 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile is N#Cc1ccc([C@H](CCCO)Oc2ccc(O[C@H]3CCCCO3)cc2)cc1.
What is the InChIKey of 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile?
The InChIKey is XODQBWQBRHQYOI-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H25NO4/c23-16-17-6-8-18(9-7-17)21(4-3-14-24)26-19-10-12-20(13-11-19)27-22-5-1-2-15-25-22/h6-13,21-22,24H,1-5,14-15H2/t21-,22-/m0/s1.
What are the key properties of 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile?
4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile has a molecular weight of 367.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile is sourced from PubChem (CID 129386640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).