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

C30H42F2O3 — CID 101035109

IUPAC2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)OC1
InChIInChI=1S/C30H42F2O3/c1-3-5-7-8-9-10-11-13-23-21-34-30(35-22-23)25-16-14-24(15-17-25)26-18-19-27(29(32)28(26)31)33-20-12-6-4-2/h14-19,23,30H,3-13,20-22H2,1-2H3
InChIKeyCXRQGSLCZNWCPB-UHFFFAOYSA-N
MW488.66 g/mol
LogP9.00
Rot. Bonds15

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

2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane (PubChem CID 101035109) has the molecular formula C30H42F2O3 and a molecular weight of 488.66 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
PubChem CID101035109
Molecular FormulaC30H42F2O3
Molecular Weight488.66 g/mol
Exact Mass488.31
IUPAC Name2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)OC1
InChIInChI=1S/C30H42F2O3/c1-3-5-7-8-9-10-11-13-23-21-34-30(35-22-23)25-16-14-24(15-17-25)26-18-19-27(29(32)28(26)31)33-20-12-6-4-2/h14-19,23,30H,3-13,20-22H2,1-2H3
InChIKeyCXRQGSLCZNWCPB-UHFFFAOYSA-N
XLogP9.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 59.00
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-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035110
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-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane?
The IUPAC name of 2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane (CID 101035109) is 2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane?
The canonical SMILES for 2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane is CCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)OC1.
What is the InChIKey of 2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane?
The InChIKey is CXRQGSLCZNWCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O3/c1-3-5-7-8-9-10-11-13-23-21-34-30(35-22-23)25-16-14-24(15-17-25)26-18-19-27(29(32)28(26)31)33-20-12-6-4-2/h14-19,23,30H,3-13,20-22H2,1-2H3.
What are the key properties of 2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane?
2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane has a molecular weight of 488.66 g/mol, XLogP of 9.00, 15 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-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane is sourced from PubChem (CID 101035109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).