[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate

C37H36F12O6 — CID 126487245

IUPAC[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate
SMILESCCC(CC)C(=O)c1cccc(C(=O)Oc2ccc(-c3ccc(OC(C)(CC)CC)c(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C37H36F12O6/c1-6-20(7-2)29(50)23-11-10-12-24(17-23)30(51)54-27-15-13-21(18-25(27)32(52,34(38,39)40)35(41,42)43)22-14-16-28(55-31(5,8-3)9-4)26(19-22)33(53,36(44,45)46)37(47,48)49/h10-20,52-53H,6-9H2,1-5H3
InChIKeyLSPYNRMRRBYPPX-UHFFFAOYSA-N
MW804.66 g/mol
LogP10.77
Rot. Bonds13

About [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate

[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate (PubChem CID 126487245) has the molecular formula C37H36F12O6 and a molecular weight of 804.66 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate
PubChem CID126487245
Molecular FormulaC37H36F12O6
Molecular Weight804.66 g/mol
Exact Mass804.23
IUPAC Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate
SMILESCCC(CC)C(=O)c1cccc(C(=O)Oc2ccc(-c3ccc(OC(C)(CC)CC)c(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C37H36F12O6/c1-6-20(7-2)29(50)23-11-10-12-24(17-23)30(51)54-27-15-13-21(18-25(27)32(52,34(38,39)40)35(41,42)43)22-14-16-28(55-31(5,8-3)9-4)26(19-22)33(53,36(44,45)46)37(47,48)49/h10-20,52-53H,6-9H2,1-5H3
InChIKeyLSPYNRMRRBYPPX-UHFFFAOYSA-N
XLogP10.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.66
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate (CID 126487245) is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate is CCC(CC)C(=O)c1cccc(C(=O)Oc2ccc(-c3ccc(OC(C)(CC)CC)c(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate?
The InChIKey is LSPYNRMRRBYPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F12O6/c1-6-20(7-2)29(50)23-11-10-12-24(17-23)30(51)54-27-15-13-21(18-25(27)32(52,34(38,39)40)35(41,42)43)22-14-16-28(55-31(5,8-3)9-4)26(19-22)33(53,36(44,45)46)37(47,48)49/h10-20,52-53H,6-9H2,1-5H3.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate?
[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate has a molecular weight of 804.66 g/mol, XLogP of 10.77, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(3-methylpentan-3-yloxy)phenyl]phenyl] 3-(2-ethylbutanoyl)benzoate is sourced from PubChem (CID 126487245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).