2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane

C30H41F3O3 — CID 101239407

IUPAC2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane
SMILESCCCCCCCCCOc1ccc(C2OCC(c3ccc(CCCCC)cc3F)CO2)c(F)c1F
InChIInChI=1S/C30H41F3O3/c1-3-5-7-8-9-10-12-18-34-27-17-16-25(28(32)29(27)33)30-35-20-23(21-36-30)24-15-14-22(19-26(24)31)13-11-6-4-2/h14-17,19,23,30H,3-13,18,20-21H2,1-2H3
InChIKeyIAAZSKJBUDQVMQ-UHFFFAOYSA-N
MW506.65 g/mol
LogP8.80
Rot. Bonds15

About 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane

2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane (PubChem CID 101239407) has the molecular formula C30H41F3O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane
PubChem CID101239407
Molecular FormulaC30H41F3O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane
SMILESCCCCCCCCCOc1ccc(C2OCC(c3ccc(CCCCC)cc3F)CO2)c(F)c1F
InChIInChI=1S/C30H41F3O3/c1-3-5-7-8-9-10-12-18-34-27-17-16-25(28(32)29(27)33)30-35-20-23(21-36-30)24-15-14-22(19-26(24)31)13-11-6-4-2/h14-17,19,23,30H,3-13,18,20-21H2,1-2H3
InChIKeyIAAZSKJBUDQVMQ-UHFFFAOYSA-N
XLogP8.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 58.80
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-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane
CID 86053402
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
CID 58140715
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
CID 67736986
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734958
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345138
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734952
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane?
The IUPAC name of 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane (CID 101239407) is 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane.
What is the SMILES notation for 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane?
The canonical SMILES for 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane is CCCCCCCCCOc1ccc(C2OCC(c3ccc(CCCCC)cc3F)CO2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane?
The InChIKey is IAAZSKJBUDQVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3O3/c1-3-5-7-8-9-10-12-18-34-27-17-16-25(28(32)29(27)33)30-35-20-23(21-36-30)24-15-14-22(19-26(24)31)13-11-6-4-2/h14-17,19,23,30H,3-13,18,20-21H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane?
2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane has a molecular weight of 506.65 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane is sourced from PubChem (CID 101239407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).