2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline

C27H18F2N2O — CID 122196331

IUPAC2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline
SMILESFc1ccc(-c2nc(F)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H18F2N2O/c28-21-10-5-20(6-11-21)27-24(15-16-26(29)31-27)18-8-13-23(14-9-18)32-17-22-12-7-19-3-1-2-4-25(19)30-22/h1-16H,17H2
InChIKeyKWKUFNOFOOYHMK-UHFFFAOYSA-N
MW424.45 g/mol
LogP6.82
Rot. Bonds5

About 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline

2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline (PubChem CID 122196331) has the molecular formula C27H18F2N2O and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline
PubChem CID122196331
Molecular FormulaC27H18F2N2O
Molecular Weight424.45 g/mol
Exact Mass424.14
IUPAC Name2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline
SMILESFc1ccc(-c2nc(F)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H18F2N2O/c28-21-10-5-20(6-11-21)27-24(15-16-26(29)31-27)18-8-13-23(14-9-18)32-17-22-12-7-19-3-1-2-4-25(19)30-22/h1-16H,17H2
InChIKeyKWKUFNOFOOYHMK-UHFFFAOYSA-N
XLogP6.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline (CID 122196331) is 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline is Fc1ccc(-c2nc(F)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1.
What is the InChIKey of 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline?
The InChIKey is KWKUFNOFOOYHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O/c28-21-10-5-20(6-11-21)27-24(15-16-26(29)31-27)18-8-13-23(14-9-18)32-17-22-12-7-19-3-1-2-4-25(19)30-22/h1-16H,17H2.
What are the key properties of 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline?
2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline has a molecular weight of 424.45 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 122196331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).