2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane

C32H46F2O3 — CID 67725952

IUPAC2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(OCC(C)CCCC)c(F)c3F)cc2)OC1
InChIInChI=1S/C32H46F2O3/c1-4-6-8-9-10-11-12-14-25-22-36-32(37-23-25)27-17-15-26(16-18-27)28-19-20-29(31(34)30(28)33)35-21-24(3)13-7-5-2/h15-20,24-25,32H,4-14,21-23H2,1-3H3
InChIKeyPCMCETAGQJFNHS-UHFFFAOYSA-N
MW516.71 g/mol
LogP9.64
Rot. Bonds16

About 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane

2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane (PubChem CID 67725952) has the molecular formula C32H46F2O3 and a molecular weight of 516.71 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane
PubChem CID67725952
Molecular FormulaC32H46F2O3
Molecular Weight516.71 g/mol
Exact Mass516.34
IUPAC Name2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(OCC(C)CCCC)c(F)c3F)cc2)OC1
InChIInChI=1S/C32H46F2O3/c1-4-6-8-9-10-11-12-14-25-22-36-32(37-23-25)27-17-15-26(16-18-27)28-19-20-29(31(34)30(28)33)35-21-24(3)13-7-5-2/h15-20,24-25,32H,4-14,21-23H2,1-3H3
InChIKeyPCMCETAGQJFNHS-UHFFFAOYSA-N
XLogP9.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid
CID 21477958
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734651
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
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
(2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809263

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane?
The IUPAC name of 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane (CID 67725952) is 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane is CCCCCCCCCC1COC(c2ccc(-c3ccc(OCC(C)CCCC)c(F)c3F)cc2)OC1.
What is the InChIKey of 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane?
The InChIKey is PCMCETAGQJFNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F2O3/c1-4-6-8-9-10-11-12-14-25-22-36-32(37-23-25)27-17-15-26(16-18-27)28-19-20-29(31(34)30(28)33)35-21-24(3)13-7-5-2/h15-20,24-25,32H,4-14,21-23H2,1-3H3.
What are the key properties of 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane?
2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane has a molecular weight of 516.71 g/mol, XLogP of 9.64, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane is sourced from PubChem (CID 67725952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).