(2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol

C27H33NO2 — CID 14496432

IUPAC(2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(OC[C@@H](C)O)cc3)cc2)nc1
InChIInChI=1S/C27H33NO2/c1-3-4-5-6-7-8-22-9-18-27(28-19-22)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30-20-21(2)29/h9-19,21,29H,3-8,20H2,1-2H3/t21-/m1/s1
InChIKeyLAAZQHMGESAYST-OAQYLSRUSA-N
MW403.57 g/mol
LogP6.69
Rot. Bonds11

About (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol

(2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol (PubChem CID 14496432) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol
PubChem CID14496432
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name(2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(OC[C@@H](C)O)cc3)cc2)nc1
InChIInChI=1S/C27H33NO2/c1-3-4-5-6-7-8-22-9-18-27(28-19-22)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30-20-21(2)29/h9-19,21,29H,3-8,20H2,1-2H3/t21-/m1/s1
InChIKeyLAAZQHMGESAYST-OAQYLSRUSA-N
XLogP6.69
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.69
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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol (CID 14496432) is (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol is CCCCCCCc1ccc(-c2ccc(-c3ccc(OC[C@@H](C)O)cc3)cc2)nc1.
What is the InChIKey of (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol?
The InChIKey is LAAZQHMGESAYST-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33NO2/c1-3-4-5-6-7-8-22-9-18-27(28-19-22)25-12-10-23(11-13-25)24-14-16-26(17-15-24)30-20-21(2)29/h9-19,21,29H,3-8,20H2,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol?
(2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol has a molecular weight of 403.57 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 14496432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).