5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane

C30H23F5O3 — CID 130218085

IUPAC5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCc1ccc(-c2ccc(-c3cc(F)c(OCC4COC(c5cc(F)c(F)c(F)c5)OC4)c(F)c3)cc2)cc1
InChIInChI=1S/C30H23F5O3/c1-17-2-4-19(5-3-17)20-6-8-21(9-7-20)22-10-26(33)29(27(34)11-22)36-14-18-15-37-30(38-16-18)23-12-24(31)28(35)25(32)13-23/h2-13,18,30H,14-16H2,1H3
InChIKeyMBVRNRFMKKDXCN-UHFFFAOYSA-N
MW526.50 g/mol
LogP7.77
Rot. Bonds6

About 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane

5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane (PubChem CID 130218085) has the molecular formula C30H23F5O3 and a molecular weight of 526.50 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
PubChem CID130218085
Molecular FormulaC30H23F5O3
Molecular Weight526.50 g/mol
Exact Mass526.16
IUPAC Name5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCc1ccc(-c2ccc(-c3cc(F)c(OCC4COC(c5cc(F)c(F)c(F)c5)OC4)c(F)c3)cc2)cc1
InChIInChI=1S/C30H23F5O3/c1-17-2-4-19(5-3-17)20-6-8-21(9-7-20)22-10-26(33)29(27(34)11-22)36-14-18-15-37-30(38-16-18)23-12-24(31)28(35)25(32)13-23/h2-13,18,30H,14-16H2,1H3
InChIKeyMBVRNRFMKKDXCN-UHFFFAOYSA-N
XLogP7.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane
CID 145009741
6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
CID 130218141
5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane
CID 130218002
5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 134554690
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
CID 130191378
5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane;2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-[(4-ethyl-2,6-difluorophenoxy)methyl]-1,3-dioxane
CID 159185099
5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 145009740
5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane
CID 130218208
5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 160669891
tetrakis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-ethyl-1,3-dioxane);bis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-ethyloxane);tetrakis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane)
CID 162096548
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621
2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
CID 129171145

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The IUPAC name of 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane (CID 130218085) is 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The canonical SMILES for 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane is Cc1ccc(-c2ccc(-c3cc(F)c(OCC4COC(c5cc(F)c(F)c(F)c5)OC4)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The InChIKey is MBVRNRFMKKDXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5O3/c1-17-2-4-19(5-3-17)20-6-8-21(9-7-20)22-10-26(33)29(27(34)11-22)36-14-18-15-37-30(38-16-18)23-12-24(31)28(35)25(32)13-23/h2-13,18,30H,14-16H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane has a molecular weight of 526.50 g/mol, XLogP of 7.77, 6 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-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane is sourced from PubChem (CID 130218085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).