4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile

C21H25NO3 — CID 100919075

IUPAC4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCC(CO)CO)cc2)cc1
InChIInChI=1S/C21H25NO3/c22-14-17-5-7-19(8-6-17)20-9-11-21(12-10-20)25-13-3-1-2-4-18(15-23)16-24/h5-12,18,23-24H,1-4,13,15-16H2
InChIKeyXJZRXOMILVJZNA-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.77
Rot. Bonds10

About 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile

4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile (PubChem CID 100919075) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
PubChem CID100919075
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCC(CO)CO)cc2)cc1
InChIInChI=1S/C21H25NO3/c22-14-17-5-7-19(8-6-17)20-9-11-21(12-10-20)25-13-3-1-2-4-18(15-23)16-24/h5-12,18,23-24H,1-4,13,15-16H2
InChIKeyXJZRXOMILVJZNA-UHFFFAOYSA-N
XLogP3.77
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile
CID 22859183
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol
CID 18920846
4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
CID 87875753
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile (CID 100919075) is 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCC(CO)CO)cc2)cc1.
What is the InChIKey of 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile?
The InChIKey is XJZRXOMILVJZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c22-14-17-5-7-19(8-6-17)20-9-11-21(12-10-20)25-13-3-1-2-4-18(15-23)16-24/h5-12,18,23-24H,1-4,13,15-16H2.
What are the key properties of 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile?
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile has a molecular weight of 339.44 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile is sourced from PubChem (CID 100919075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).