[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C28H32F6O6 — CID 159334630

IUPAC[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCC(CC(C)c1ccc(COC(=O)C(C)(O)C(F)(F)F)cc1)c1ccc(COC(=O)C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C28H32F6O6/c1-5-20(22-12-8-19(9-13-22)16-40-24(36)26(4,38)28(32,33)34)14-17(2)21-10-6-18(7-11-21)15-39-23(35)25(3,37)27(29,30)31/h6-13,17,20,37-38H,5,14-16H2,1-4H3
InChIKeyKXWBLVYJZVJBAV-UHFFFAOYSA-N
MW578.55 g/mol
LogP6.09
Rot. Bonds11

About [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 159334630) has the molecular formula C28H32F6O6 and a molecular weight of 578.55 g/mol. Its IUPAC name is [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID159334630
Molecular FormulaC28H32F6O6
Molecular Weight578.55 g/mol
Exact Mass578.21
IUPAC Name[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCC(CC(C)c1ccc(COC(=O)C(C)(O)C(F)(F)F)cc1)c1ccc(COC(=O)C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C28H32F6O6/c1-5-20(22-12-8-19(9-13-22)16-40-24(36)26(4,38)28(32,33)34)14-17(2)21-10-6-18(7-11-21)15-39-23(35)25(3,37)27(29,30)31/h6-13,17,20,37-38H,5,14-16H2,1-4H3
InChIKeyKXWBLVYJZVJBAV-UHFFFAOYSA-N
XLogP6.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 159334630) is [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CCC(CC(C)c1ccc(COC(=O)C(C)(O)C(F)(F)F)cc1)c1ccc(COC(=O)C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is KXWBLVYJZVJBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6O6/c1-5-20(22-12-8-19(9-13-22)16-40-24(36)26(4,38)28(32,33)34)14-17(2)21-10-6-18(7-11-21)15-39-23(35)25(3,37)27(29,30)31/h6-13,17,20,37-38H,5,14-16H2,1-4H3.
What are the key properties of [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 578.55 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 159334630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).