2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol

C23H27NO2 — CID 14349135

IUPAC2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol
SMILESCCCCCC(C)(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C23H27NO2/c1-3-4-7-15-23(2,25)19-10-8-11-21(16-19)26-17-20-14-13-18-9-5-6-12-22(18)24-20/h5-6,8-14,16,25H,3-4,7,15,17H2,1-2H3
InChIKeyPUPULQCZPABFPH-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.60
Rot. Bonds8

About 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol

2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol (PubChem CID 14349135) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol.

Molecular Properties

Compound Name2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol
PubChem CID14349135
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol
SMILESCCCCCC(C)(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C23H27NO2/c1-3-4-7-15-23(2,25)19-10-8-11-21(16-19)26-17-20-14-13-18-9-5-6-12-22(18)24-20/h5-6,8-14,16,25H,3-4,7,15,17H2,1-2H3
InChIKeyPUPULQCZPABFPH-UHFFFAOYSA-N
XLogP5.60
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.60
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 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol?
The IUPAC name of 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol (CID 14349135) is 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol.
What is the SMILES notation for 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol?
The canonical SMILES for 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol is CCCCCC(C)(O)c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol?
The InChIKey is PUPULQCZPABFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-4-7-15-23(2,25)19-10-8-11-21(16-19)26-17-20-14-13-18-9-5-6-12-22(18)24-20/h5-6,8-14,16,25H,3-4,7,15,17H2,1-2H3.
What are the key properties of 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol?
2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol has a molecular weight of 349.47 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(quinolin-2-ylmethoxy)phenyl]heptan-2-ol is sourced from PubChem (CID 14349135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).