2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane

C44H60F2O4 — CID 22000879

IUPAC2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane
SMILESCCCCCCCCC1COC(c2ccc(-c3ccc(-c4ccc(C5OCC(CCCCCCCC)C(C)O5)cc4)c(F)c3F)cc2)OC1C
InChIInChI=1S/C44H60F2O4/c1-5-7-9-11-13-15-17-37-29-47-43(49-31(37)3)35-23-19-33(20-24-35)39-27-28-40(42(46)41(39)45)34-21-25-36(26-22-34)44-48-30-38(32(4)50-44)18-16-14-12-10-8-6-2/h19-28,31-32,37-38,43-44H,5-18,29-30H2,1-4H3
InChIKeyPOVWZGBNIOTHAT-UHFFFAOYSA-N
MW690.96 g/mol
LogP12.90
Rot. Bonds18

About 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane

2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane (PubChem CID 22000879) has the molecular formula C44H60F2O4 and a molecular weight of 690.96 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane
PubChem CID22000879
Molecular FormulaC44H60F2O4
Molecular Weight690.96 g/mol
Exact Mass690.45
IUPAC Name2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane
SMILESCCCCCCCCC1COC(c2ccc(-c3ccc(-c4ccc(C5OCC(CCCCCCCC)C(C)O5)cc4)c(F)c3F)cc2)OC1C
InChIInChI=1S/C44H60F2O4/c1-5-7-9-11-13-15-17-37-29-47-43(49-31(37)3)35-23-19-33(20-24-35)39-27-28-40(42(46)41(39)45)34-21-25-36(26-22-34)44-48-30-38(32(4)50-44)18-16-14-12-10-8-6-2/h19-28,31-32,37-38,43-44H,5-18,29-30H2,1-4H3
InChIKeyPOVWZGBNIOTHAT-UHFFFAOYSA-N
XLogP12.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.96
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane with MolForge

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Launch Full Analysis

Related Compounds

2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
CID 54505842
[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid
CID 21477958
2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035109
2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035110
5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane
CID 54287850
4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid
CID 67853036
2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole
CID 67640714
4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
CID 54574060
2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67725952
5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane
CID 88998416
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
CID 67735215

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane?
The IUPAC name of 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane (CID 22000879) is 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane is CCCCCCCCC1COC(c2ccc(-c3ccc(-c4ccc(C5OCC(CCCCCCCC)C(C)O5)cc4)c(F)c3F)cc2)OC1C.
What is the InChIKey of 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane?
The InChIKey is POVWZGBNIOTHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60F2O4/c1-5-7-9-11-13-15-17-37-29-47-43(49-31(37)3)35-23-19-33(20-24-35)39-27-28-40(42(46)41(39)45)34-21-25-36(26-22-34)44-48-30-38(32(4)50-44)18-16-14-12-10-8-6-2/h19-28,31-32,37-38,43-44H,5-18,29-30H2,1-4H3.
What are the key properties of 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane?
2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane has a molecular weight of 690.96 g/mol, XLogP of 12.90, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane is sourced from PubChem (CID 22000879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).