2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine

C25H22F5NO3 — CID 59330229

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine
SMILESCCCC1COC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)nc2)OC1
InChIInChI=1S/C25H22F5NO3/c1-2-3-15-13-32-24(33-14-15)17-6-9-22(31-12-17)16-4-7-18(8-5-16)25(29,30)34-19-10-20(26)23(28)21(27)11-19/h4-12,15,24H,2-3,13-14H2,1H3
InChIKeyXRQQYQYZHHYFOJ-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.76
Rot. Bonds7

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine (PubChem CID 59330229) has the molecular formula C25H22F5NO3 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine
PubChem CID59330229
Molecular FormulaC25H22F5NO3
Molecular Weight479.45 g/mol
Exact Mass479.15
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine
SMILESCCCC1COC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)nc2)OC1
InChIInChI=1S/C25H22F5NO3/c1-2-3-15-13-32-24(33-14-15)17-6-9-22(31-12-17)16-4-7-18(8-5-16)25(29,30)34-19-10-20(26)23(28)21(27)11-19/h4-12,15,24H,2-3,13-14H2,1H3
InChIKeyXRQQYQYZHHYFOJ-UHFFFAOYSA-N
XLogP6.76
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine (CID 59330229) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine is CCCC1COC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)nc2)OC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine?
The InChIKey is XRQQYQYZHHYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5NO3/c1-2-3-15-13-32-24(33-14-15)17-6-9-22(31-12-17)16-4-7-18(8-5-16)25(29,30)34-19-10-20(26)23(28)21(27)11-19/h4-12,15,24H,2-3,13-14H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine has a molecular weight of 479.45 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine is sourced from PubChem (CID 59330229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).