5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile

C24H27NO5 — CID 143739357

IUPAC5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
SMILESN#Cc1cc(OC2CCC2)c(C2CC(O)CC(CO)O2)cc1Cc1ccc(O)cc1
InChIInChI=1S/C24H27NO5/c25-13-17-10-23(29-20-2-1-3-20)22(24-12-19(28)11-21(14-26)30-24)9-16(17)8-15-4-6-18(27)7-5-15/h4-7,9-10,19-21,24,26-28H,1-3,8,11-12,14H2
InChIKeyPGHJJXUAAVZKQN-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.36
Rot. Bonds6

About 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile

5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile (PubChem CID 143739357) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
PubChem CID143739357
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
SMILESN#Cc1cc(OC2CCC2)c(C2CC(O)CC(CO)O2)cc1Cc1ccc(O)cc1
InChIInChI=1S/C24H27NO5/c25-13-17-10-23(29-20-2-1-3-20)22(24-12-19(28)11-21(14-26)30-24)9-16(17)8-15-4-6-18(27)7-5-15/h4-7,9-10,19-21,24,26-28H,1-3,8,11-12,14H2
InChIKeyPGHJJXUAAVZKQN-UHFFFAOYSA-N
XLogP3.36
TPSA102.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclobutyloxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 69260575
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739469
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
CID 143526204
4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
CID 143726224
2-[3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143739479
2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 155031705
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate
CID 143667270
2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
CID 155031713
[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate
CID 143526195
2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 77424379
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile?
The IUPAC name of 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile (CID 143739357) is 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile.
What is the SMILES notation for 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile?
The canonical SMILES for 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile is N#Cc1cc(OC2CCC2)c(C2CC(O)CC(CO)O2)cc1Cc1ccc(O)cc1.
What is the InChIKey of 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile?
The InChIKey is PGHJJXUAAVZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c25-13-17-10-23(29-20-2-1-3-20)22(24-12-19(28)11-21(14-26)30-24)9-16(17)8-15-4-6-18(27)7-5-15/h4-7,9-10,19-21,24,26-28H,1-3,8,11-12,14H2.
What are the key properties of 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile?
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile has a molecular weight of 409.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile is sourced from PubChem (CID 143739357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).