2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine

C26H23F6NO3 — CID 89232884

IUPAC2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine
SMILESCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(C)c(F)c(F)c4)c(F)c3)nc2)OC1
InChIInChI=1S/C26H23F6NO3/c1-3-4-15-12-34-25(35-13-15)16-5-6-22(33-11-16)17-8-19(27)23(20(28)9-17)26(31,32)36-18-7-14(2)24(30)21(29)10-18/h5-11,15,25H,3-4,12-13H2,1-2H3
InChIKeyYFZGXBCZLAHNIT-UHFFFAOYSA-N
MW511.46 g/mol
LogP7.20
Rot. Bonds7

About 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine

2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine (PubChem CID 89232884) has the molecular formula C26H23F6NO3 and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine.

Molecular Properties

Compound Name2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine
PubChem CID89232884
Molecular FormulaC26H23F6NO3
Molecular Weight511.46 g/mol
Exact Mass511.16
IUPAC Name2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine
SMILESCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(C)c(F)c(F)c4)c(F)c3)nc2)OC1
InChIInChI=1S/C26H23F6NO3/c1-3-4-15-12-34-25(35-13-15)16-5-6-22(33-11-16)17-8-19(27)23(20(28)9-17)26(31,32)36-18-7-14(2)24(30)21(29)10-18/h5-11,15,25H,3-4,12-13H2,1-2H3
InChIKeyYFZGXBCZLAHNIT-UHFFFAOYSA-N
XLogP7.20
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine?
The IUPAC name of 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine (CID 89232884) is 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine.
What is the SMILES notation for 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine?
The canonical SMILES for 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine is CCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(C)c(F)c(F)c4)c(F)c3)nc2)OC1.
What is the InChIKey of 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine?
The InChIKey is YFZGXBCZLAHNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6NO3/c1-3-4-15-12-34-25(35-13-15)16-5-6-22(33-11-16)17-8-19(27)23(20(28)9-17)26(31,32)36-18-7-14(2)24(30)21(29)10-18/h5-11,15,25H,3-4,12-13H2,1-2H3.
What are the key properties of 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine?
2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine has a molecular weight of 511.46 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(5-propyl-1,3-dioxan-2-yl)pyridine is sourced from PubChem (CID 89232884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).