2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C22H25NO4 — CID 77424379

IUPAC2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc(C3CC(O)CC(CO)O3)cc(O)c2C#N)cc1
InChIInChI=1S/C22H25NO4/c1-2-14-3-5-15(6-4-14)7-16-8-17(9-21(26)20(16)12-23)22-11-18(25)10-19(13-24)27-22/h3-6,8-9,18-19,22,24-26H,2,7,10-11,13H2,1H3
InChIKeyJXTVLSJEBGAIEV-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.99
Rot. Bonds5

About 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 77424379) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID77424379
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc(C3CC(O)CC(CO)O3)cc(O)c2C#N)cc1
InChIInChI=1S/C22H25NO4/c1-2-14-3-5-15(6-4-14)7-16-8-17(9-21(26)20(16)12-23)22-11-18(25)10-19(13-24)27-22/h3-6,8-9,18-19,22,24-26H,2,7,10-11,13H2,1H3
InChIKeyJXTVLSJEBGAIEV-UHFFFAOYSA-N
XLogP2.99
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143739479
4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
CID 143726224
(2R,4R,6S)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726154
2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143209493
2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol
CID 143099697
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
(2R,4R,6S)-2-[4-cyclopropyl-3-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143726330
[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate
CID 143526195
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
CID 143526204
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
CID 143739357

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 77424379) is 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is CCc1ccc(Cc2cc(C3CC(O)CC(CO)O3)cc(O)c2C#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is JXTVLSJEBGAIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-14-3-5-15(6-4-14)7-16-8-17(9-21(26)20(16)12-23)22-11-18(25)10-19(13-24)27-22/h3-6,8-9,18-19,22,24-26H,2,7,10-11,13H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 367.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 77424379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).