3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol

C34H33F21O7 — CID 101228540

IUPAC3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(-c2ccc(OCC(O)CO)cc2OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C34H33F21O7/c35-25(36,26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)32(49,50)33(51,52)34(53,54)55)11-3-1-2-4-12-60-24-13-22(62-17-20(59)15-57)9-10-23(24)18-5-7-21(8-6-18)61-16-19(58)14-56/h5-10,13,19-20,56-59H,1-4,11-12,14-17H2
InChIKeySXYAAYDXEYMCSF-UHFFFAOYSA-N
MW952.59 g/mol
LogP9.43
Rot. Bonds25

About 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol

3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol (PubChem CID 101228540) has the molecular formula C34H33F21O7 and a molecular weight of 952.59 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol
PubChem CID101228540
Molecular FormulaC34H33F21O7
Molecular Weight952.59 g/mol
Exact Mass952.19
IUPAC Name3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(-c2ccc(OCC(O)CO)cc2OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C34H33F21O7/c35-25(36,26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)32(49,50)33(51,52)34(53,54)55)11-3-1-2-4-12-60-24-13-22(62-17-20(59)15-57)9-10-23(24)18-5-7-21(8-6-18)61-16-19(58)14-56/h5-10,13,19-20,56-59H,1-4,11-12,14-17H2
InChIKeySXYAAYDXEYMCSF-UHFFFAOYSA-N
XLogP9.43
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.59
LogP ≤ 59.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol (CID 101228540) is 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol is OCC(O)COc1ccc(-c2ccc(OCC(O)CO)cc2OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol?
The InChIKey is SXYAAYDXEYMCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F21O7/c35-25(36,26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)32(49,50)33(51,52)34(53,54)55)11-3-1-2-4-12-60-24-13-22(62-17-20(59)15-57)9-10-23(24)18-5-7-21(8-6-18)61-16-19(58)14-56/h5-10,13,19-20,56-59H,1-4,11-12,14-17H2.
What are the key properties of 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol?
3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol has a molecular weight of 952.59 g/mol, XLogP of 9.43, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 101228540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).