3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol

C27H30F6O6 — CID 87077001

IUPAC3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol
SMILESC=CCc1cc(C(c2ccc(OCC(O)CO)c(CC=C)c2)(C(F)(F)F)C(F)(F)F)ccc1OCC(O)CO
InChIInChI=1S/C27H30F6O6/c1-3-5-17-11-19(7-9-23(17)38-15-21(36)13-34)25(26(28,29)30,27(31,32)33)20-8-10-24(18(12-20)6-4-2)39-16-22(37)14-35/h3-4,7-12,21-22,34-37H,1-2,5-6,13-16H2
InChIKeyYNGBXIBYQLTZPO-UHFFFAOYSA-N
MW564.52 g/mol
LogP4.02
Rot. Bonds14

About 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol

3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol (PubChem CID 87077001) has the molecular formula C27H30F6O6 and a molecular weight of 564.52 g/mol. Its IUPAC name is 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol
PubChem CID87077001
Molecular FormulaC27H30F6O6
Molecular Weight564.52 g/mol
Exact Mass564.19
IUPAC Name3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol
SMILESC=CCc1cc(C(c2ccc(OCC(O)CO)c(CC=C)c2)(C(F)(F)F)C(F)(F)F)ccc1OCC(O)CO
InChIInChI=1S/C27H30F6O6/c1-3-5-17-11-19(7-9-23(17)38-15-21(36)13-34)25(26(28,29)30,27(31,32)33)20-8-10-24(18(12-20)6-4-2)39-16-22(37)14-35/h3-4,7-12,21-22,34-37H,1-2,5-6,13-16H2
InChIKeyYNGBXIBYQLTZPO-UHFFFAOYSA-N
XLogP4.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol (CID 87077001) is 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol is C=CCc1cc(C(c2ccc(OCC(O)CO)c(CC=C)c2)(C(F)(F)F)C(F)(F)F)ccc1OCC(O)CO.
What is the InChIKey of 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol?
The InChIKey is YNGBXIBYQLTZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6O6/c1-3-5-17-11-19(7-9-23(17)38-15-21(36)13-34)25(26(28,29)30,27(31,32)33)20-8-10-24(18(12-20)6-4-2)39-16-22(37)14-35/h3-4,7-12,21-22,34-37H,1-2,5-6,13-16H2.
What are the key properties of 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol?
3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol has a molecular weight of 564.52 g/mol, XLogP of 4.02, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol is sourced from PubChem (CID 87077001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).