2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol

C26H36F2O3 — CID 18920846

IUPAC2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol
SMILESOCC(CO)CCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1
InChIInChI=1S/C26H36F2O3/c27-25-13-10-12-24(26(25)28)22-14-16-23(17-15-22)31-18-9-7-5-3-1-2-4-6-8-11-21(19-29)20-30/h10,12-17,21,29-30H,1-9,11,18-20H2
InChIKeyZXQJOANVQYIELT-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.51
Rot. Bonds16

About 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol

2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol (PubChem CID 18920846) has the molecular formula C26H36F2O3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol
PubChem CID18920846
Molecular FormulaC26H36F2O3
Molecular Weight434.57 g/mol
Exact Mass434.26
IUPAC Name2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol
SMILESOCC(CO)CCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1
InChIInChI=1S/C26H36F2O3/c27-25-13-10-12-24(26(25)28)22-14-16-23(17-15-22)31-18-9-7-5-3-1-2-4-6-8-11-21(19-29)20-30/h10,12-17,21,29-30H,1-9,11,18-20H2
InChIKeyZXQJOANVQYIELT-UHFFFAOYSA-N
XLogP6.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate
CID 18920868
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075
6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol
CID 102130248
1,2-difluoro-3-(4-methoxyphenyl)benzene
CID 59532996
3-[4-(2-fluorophenyl)phenoxy]propan-1-amine
CID 39348686
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
CID 100945989
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 102036463
1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
CID 67640088
[4-(2,3-difluorophenyl)phenyl] formate
CID 126522814
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947

Frequently Asked Questions

What is the IUPAC name of 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol?
The IUPAC name of 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol (CID 18920846) is 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol.
What is the SMILES notation for 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol?
The canonical SMILES for 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol is OCC(CO)CCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1.
What is the InChIKey of 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol?
The InChIKey is ZXQJOANVQYIELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O3/c27-25-13-10-12-24(26(25)28)22-14-16-23(17-15-22)31-18-9-7-5-3-1-2-4-6-8-11-21(19-29)20-30/h10,12-17,21,29-30H,1-9,11,18-20H2.
What are the key properties of 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol?
2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol has a molecular weight of 434.57 g/mol, XLogP of 6.51, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol is sourced from PubChem (CID 18920846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).