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

C31H44F2O3 — CID 101035110

IUPAC2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCC)c(F)c3F)cc2)OC1
InChIInChI=1S/C31H44F2O3/c1-3-5-7-9-10-11-12-14-24-22-35-31(36-23-24)26-17-15-25(16-18-26)27-19-20-28(30(33)29(27)32)34-21-13-8-6-4-2/h15-20,24,31H,3-14,21-23H2,1-2H3
InChIKeyJITCOCJTBGIKQH-UHFFFAOYSA-N
MW502.69 g/mol
LogP9.39
Rot. Bonds16

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

2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane (PubChem CID 101035110) has the molecular formula C31H44F2O3 and a molecular weight of 502.69 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
PubChem CID101035110
Molecular FormulaC31H44F2O3
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCC)c(F)c3F)cc2)OC1
InChIInChI=1S/C31H44F2O3/c1-3-5-7-9-10-11-12-14-24-22-35-31(36-23-24)26-17-15-25(16-18-26)27-19-20-28(30(33)29(27)32)34-21-13-8-6-4-2/h15-20,24,31H,3-14,21-23H2,1-2H3
InChIKeyJITCOCJTBGIKQH-UHFFFAOYSA-N
XLogP9.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 59.39
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-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67725952
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
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-octoxybenzene
CID 134358528
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid
CID 21477958
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
CID 67736030
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
CID 67736986

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane?
The IUPAC name of 2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane (CID 101035110) is 2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane?
The canonical SMILES for 2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane is CCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCC)c(F)c3F)cc2)OC1.
What is the InChIKey of 2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane?
The InChIKey is JITCOCJTBGIKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2O3/c1-3-5-7-9-10-11-12-14-24-22-35-31(36-23-24)26-17-15-25(16-18-26)27-19-20-28(30(33)29(27)32)34-21-13-8-6-4-2/h15-20,24,31H,3-14,21-23H2,1-2H3.
What are the key properties of 2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane?
2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane has a molecular weight of 502.69 g/mol, XLogP of 9.39, 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-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane is sourced from PubChem (CID 101035110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).