5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol

C27H33NO2 — CID 175530127

IUPAC5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol
SMILESCCCCCCCCOc1ccc(-c2ccccc2CCc2ccccn2)c(O)c1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-6-11-20-30-24-17-18-26(27(29)21-24)25-14-8-7-12-22(25)15-16-23-13-9-10-19-28-23/h7-10,12-14,17-19,21,29H,2-6,11,15-16,20H2,1H3
InChIKeyXATSQLOGLFKORV-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.98
Rot. Bonds12

About 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol

5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol (PubChem CID 175530127) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol.

Molecular Properties

Compound Name5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol
PubChem CID175530127
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol
SMILESCCCCCCCCOc1ccc(-c2ccccc2CCc2ccccn2)c(O)c1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-6-11-20-30-24-17-18-26(27(29)21-24)25-14-8-7-12-22(25)15-16-23-13-9-10-19-28-23/h7-10,12-14,17-19,21,29H,2-6,11,15-16,20H2,1H3
InChIKeyXATSQLOGLFKORV-UHFFFAOYSA-N
XLogP6.98
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-octoxy-2-[2-[(E)-2-pyridin-2-ylethenyl]phenyl]phenol
CID 175530109
2-(2-hydroxy-4-nonoxyphenyl)pyrimidin-5-ol
CID 137235231
4-hexoxybenzene-1,2-diol
CID 23459322
2-undecylpyridine
CID 66882765
2-[4-(2-methylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 141239106
5-butoxy-2-phenylphenol
CID 70451587
2-hexadecylpyridine;hydrate
CID 141211108
2-tetradecylpyridine;hydrochloride
CID 45489746
2-(2-pentylphenyl)phenol
CID 66866892
2-benzyl-5-octoxyphenol
CID 143162484
2-butyl-4-dodecoxyphenol
CID 70607238
2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde
CID 175013627

Frequently Asked Questions

What is the IUPAC name of 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol?
The IUPAC name of 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol (CID 175530127) is 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol.
What is the SMILES notation for 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol?
The canonical SMILES for 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol is CCCCCCCCOc1ccc(-c2ccccc2CCc2ccccn2)c(O)c1.
What is the InChIKey of 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol?
The InChIKey is XATSQLOGLFKORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-2-3-4-5-6-11-20-30-24-17-18-26(27(29)21-24)25-14-8-7-12-22(25)15-16-23-13-9-10-19-28-23/h7-10,12-14,17-19,21,29H,2-6,11,15-16,20H2,1H3.
What are the key properties of 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol?
5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol has a molecular weight of 403.57 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-2-[2-(2-pyridin-2-ylethyl)phenyl]phenol is sourced from PubChem (CID 175530127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).