1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene

C26H44F2O3 — CID 150484327

IUPAC1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
SMILESCCCCCCCCCC(CCCCCc1cc(F)cc(F)c1)OC(OCC)OCC
InChIInChI=1S/C26H44F2O3/c1-4-7-8-9-10-11-14-17-25(31-26(29-5-2)30-6-3)18-15-12-13-16-22-19-23(27)21-24(28)20-22/h19-21,25-26H,4-18H2,1-3H3
InChIKeyHUMGHGAGERHPHZ-UHFFFAOYSA-N
MW442.63 g/mol
LogP7.95
Rot. Bonds20

About 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene

1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene (PubChem CID 150484327) has the molecular formula C26H44F2O3 and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
PubChem CID150484327
Molecular FormulaC26H44F2O3
Molecular Weight442.63 g/mol
Exact Mass442.33
IUPAC Name1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
SMILESCCCCCCCCCC(CCCCCc1cc(F)cc(F)c1)OC(OCC)OCC
InChIInChI=1S/C26H44F2O3/c1-4-7-8-9-10-11-14-17-25(31-26(29-5-2)30-6-3)18-15-12-13-16-22-19-23(27)21-24(28)20-22/h19-21,25-26H,4-18H2,1-3H3
InChIKeyHUMGHGAGERHPHZ-UHFFFAOYSA-N
XLogP7.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene
CID 151723088
1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene
CID 152535198
1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
CID 150487734
1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene
CID 159016997
1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
CID 151687502
9-ethoxyoctadecane
CID 87148376
N-[2-(3,5-difluorophenyl)ethyl]heptan-2-amine
CID 62605169
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617

Frequently Asked Questions

What is the IUPAC name of 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene?
The IUPAC name of 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene (CID 150484327) is 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene is CCCCCCCCCC(CCCCCc1cc(F)cc(F)c1)OC(OCC)OCC.
What is the InChIKey of 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene?
The InChIKey is HUMGHGAGERHPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F2O3/c1-4-7-8-9-10-11-14-17-25(31-26(29-5-2)30-6-3)18-15-12-13-16-22-19-23(27)21-24(28)20-22/h19-21,25-26H,4-18H2,1-3H3.
What are the key properties of 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene?
1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene has a molecular weight of 442.63 g/mol, XLogP of 7.95, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene is sourced from PubChem (CID 150484327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).