2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine

C25H35F2NO2 — CID 18658264

IUPAC2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)nc2)cc1
InChIInChI=1S/C25H35F2NO2/c1-3-5-6-7-8-9-17-29-22-14-11-20(12-15-22)21-13-16-25(28-18-21)30-19-24(27)23(26)10-4-2/h11-16,18,23-24H,3-10,17,19H2,1-2H3/t23-,24-/m1/s1
InChIKeyDPGJIOSXGPLVPU-DNQXCXABSA-N
MW419.56 g/mol
LogP7.34
Rot. Bonds15

About 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine

2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine (PubChem CID 18658264) has the molecular formula C25H35F2NO2 and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine.

Molecular Properties

Compound Name2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine
PubChem CID18658264
Molecular FormulaC25H35F2NO2
Molecular Weight419.56 g/mol
Exact Mass419.26
IUPAC Name2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)nc2)cc1
InChIInChI=1S/C25H35F2NO2/c1-3-5-6-7-8-9-17-29-22-14-11-20(12-15-22)21-13-16-25(28-18-21)30-19-24(27)23(26)10-4-2/h11-16,18,23-24H,3-10,17,19H2,1-2H3/t23-,24-/m1/s1
InChIKeyDPGJIOSXGPLVPU-DNQXCXABSA-N
XLogP7.34
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 57.34
H-Bond Donors ≤ 50
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-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine?
The IUPAC name of 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine (CID 18658264) is 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine.
What is the SMILES notation for 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine?
The canonical SMILES for 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine is CCCCCCCCOc1ccc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)nc2)cc1.
What is the InChIKey of 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine?
The InChIKey is DPGJIOSXGPLVPU-DNQXCXABSA-N. The full InChI is InChI=1S/C25H35F2NO2/c1-3-5-6-7-8-9-17-29-22-14-11-20(12-15-22)21-13-16-25(28-18-21)30-19-24(27)23(26)10-4-2/h11-16,18,23-24H,3-10,17,19H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine?
2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine has a molecular weight of 419.56 g/mol, XLogP of 7.34, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2,3-difluorohexoxy]-5-(4-octoxyphenyl)pyridine is sourced from PubChem (CID 18658264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).