5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine

C27H19F2NO2 — CID 71273795

IUPAC5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine
SMILESFc1cc(F)cc(C#Cc2cnc(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C27H19F2NO2/c28-24-13-22(14-25(29)16-24)11-12-23-15-26(31-18-20-7-3-1-4-8-20)27(30-17-23)32-19-21-9-5-2-6-10-21/h1-10,13-17H,18-19H2
InChIKeyFPXYRXLZDUGFJI-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.92
Rot. Bonds6

About 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine

5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine (PubChem CID 71273795) has the molecular formula C27H19F2NO2 and a molecular weight of 427.45 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine.

Molecular Properties

Compound Name5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine
PubChem CID71273795
Molecular FormulaC27H19F2NO2
Molecular Weight427.45 g/mol
Exact Mass427.14
IUPAC Name5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine
SMILESFc1cc(F)cc(C#Cc2cnc(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C27H19F2NO2/c28-24-13-22(14-25(29)16-24)11-12-23-15-26(31-18-20-7-3-1-4-8-20)27(30-17-23)32-19-21-9-5-2-6-10-21/h1-10,13-17H,18-19H2
InChIKeyFPXYRXLZDUGFJI-UHFFFAOYSA-N
XLogP5.92
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270241
6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270040
2-bromo-5-fluoro-3-phenylmethoxypyridine
CID 151293566
6-(3-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275863
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270162
N-phenyl-5,6-bis(phenylmethoxy)pyridine-3-carboxamide
CID 102461442
6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270039
3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine
CID 71270335
3,4-bis(phenylmethoxy)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyridazine
CID 71270488
6-(2-chloro-6-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275876

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine?
The IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine (CID 71273795) is 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine.
What is the SMILES notation for 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine?
The canonical SMILES for 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine is Fc1cc(F)cc(C#Cc2cnc(OCc3ccccc3)c(OCc3ccccc3)c2)c1.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine?
The InChIKey is FPXYRXLZDUGFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2NO2/c28-24-13-22(14-25(29)16-24)11-12-23-15-26(31-18-20-7-3-1-4-8-20)27(30-17-23)32-19-21-9-5-2-6-10-21/h1-10,13-17H,18-19H2.
What are the key properties of 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine?
5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine has a molecular weight of 427.45 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine is sourced from PubChem (CID 71273795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).