5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane

C28H21F5O3 — CID 130218002

IUPAC5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane
SMILESCc1cc(F)c(OCC2COC(c3ccc(-c4ccc5c(F)c(F)c(F)cc5c4)cc3)OC2)c(F)c1
InChIInChI=1S/C28H21F5O3/c1-15-8-23(30)27(24(31)9-15)34-12-16-13-35-28(36-14-16)18-4-2-17(3-5-18)19-6-7-21-20(10-19)11-22(29)26(33)25(21)32/h2-11,16,28H,12-14H2,1H3
InChIKeyYHMQSZZHPAOWBT-UHFFFAOYSA-N
MW500.46 g/mol
LogP7.25
Rot. Bonds5

About 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane

5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane (PubChem CID 130218002) has the molecular formula C28H21F5O3 and a molecular weight of 500.46 g/mol. Its IUPAC name is 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane
PubChem CID130218002
Molecular FormulaC28H21F5O3
Molecular Weight500.46 g/mol
Exact Mass500.14
IUPAC Name5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane
SMILESCc1cc(F)c(OCC2COC(c3ccc(-c4ccc5c(F)c(F)c(F)cc5c4)cc3)OC2)c(F)c1
InChIInChI=1S/C28H21F5O3/c1-15-8-23(30)27(24(31)9-15)34-12-16-13-35-28(36-14-16)18-4-2-17(3-5-18)19-6-7-21-20(10-19)11-22(29)26(33)25(21)32/h2-11,16,28H,12-14H2,1H3
InChIKeyYHMQSZZHPAOWBT-UHFFFAOYSA-N
XLogP7.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane?
The IUPAC name of 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane (CID 130218002) is 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane is Cc1cc(F)c(OCC2COC(c3ccc(-c4ccc5c(F)c(F)c(F)cc5c4)cc3)OC2)c(F)c1.
What is the InChIKey of 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane?
The InChIKey is YHMQSZZHPAOWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5O3/c1-15-8-23(30)27(24(31)9-15)34-12-16-13-35-28(36-14-16)18-4-2-17(3-5-18)19-6-7-21-20(10-19)11-22(29)26(33)25(21)32/h2-11,16,28H,12-14H2,1H3.
What are the key properties of 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane?
5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane has a molecular weight of 500.46 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane is sourced from PubChem (CID 130218002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).