4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole

C24H31FO2 — CID 167010039

IUPAC4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole
SMILESCCCCCCC(CCC)c1cccc2c1OC(C)(c1ccc(F)cc1)O2
InChIInChI=1S/C24H31FO2/c1-4-6-7-8-11-18(10-5-2)21-12-9-13-22-23(21)27-24(3,26-22)19-14-16-20(25)17-15-19/h9,12-18H,4-8,10-11H2,1-3H3
InChIKeyYYSGUSTYINQTKY-UHFFFAOYSA-N
MW370.51 g/mol
LogP7.32
Rot. Bonds9

About 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole

4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole (PubChem CID 167010039) has the molecular formula C24H31FO2 and a molecular weight of 370.51 g/mol. Its IUPAC name is 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole
PubChem CID167010039
Molecular FormulaC24H31FO2
Molecular Weight370.51 g/mol
Exact Mass370.23
IUPAC Name4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole
SMILESCCCCCCC(CCC)c1cccc2c1OC(C)(c1ccc(F)cc1)O2
InChIInChI=1S/C24H31FO2/c1-4-6-7-8-11-18(10-5-2)21-12-9-13-22-23(21)27-24(3,26-22)19-14-16-20(25)17-15-19/h9,12-18H,4-8,10-11H2,1-3H3
InChIKeyYYSGUSTYINQTKY-UHFFFAOYSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-tri(nonan-4-yl)benzene
CID 57102647
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CID 171227428
1-octacosan-4-ylnaphthalene
CID 54149804
1-fluoro-4-octan-4-ylbenzene
CID 70993007
1-tetracosan-9-ylnaphthalene
CID 175897855
1-hexadecan-6-ylnaphthalene
CID 14029925
(2-dodecan-4-ylphenyl)-trimethylazanium
CID 155776713
2-pentadecan-6-ylphenol
CID 66865451
2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
CID 161487195
1-(1-chlorododecan-2-yl)-4-fluorobenzene
CID 79437415
2-icosan-9-ylaniline
CID 22408958
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CID 11356906

Frequently Asked Questions

What is the IUPAC name of 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole?
The IUPAC name of 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole (CID 167010039) is 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole.
What is the SMILES notation for 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole?
The canonical SMILES for 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole is CCCCCCC(CCC)c1cccc2c1OC(C)(c1ccc(F)cc1)O2.
What is the InChIKey of 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole?
The InChIKey is YYSGUSTYINQTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO2/c1-4-6-7-8-11-18(10-5-2)21-12-9-13-22-23(21)27-24(3,26-22)19-14-16-20(25)17-15-19/h9,12-18H,4-8,10-11H2,1-3H3.
What are the key properties of 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole?
4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole has a molecular weight of 370.51 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decan-4-yl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxole is sourced from PubChem (CID 167010039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).