(3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid

C28H32F6O5 — CID 11685514

IUPAC(3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@H](O)CC(=O)O)c(C)c1
InChIInChI=1S/C28H32F6O5/c1-5-25(6-2,21-9-10-23(18(4)14-21)39-16-22(35)15-24(36)37)20-8-7-19(17(3)13-20)11-12-26(38,27(29,30)31)28(32,33)34/h7-14,22,35,38H,5-6,15-16H2,1-4H3,(H,36,37)/b12-11+/t22-/m1/s1
InChIKeyLABUOFPAFOPNNG-VDZCTEQFSA-N
MW562.55 g/mol
LogP6.49
Rot. Bonds11

About (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid

(3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid (PubChem CID 11685514) has the molecular formula C28H32F6O5 and a molecular weight of 562.55 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid
PubChem CID11685514
Molecular FormulaC28H32F6O5
Molecular Weight562.55 g/mol
Exact Mass562.22
IUPAC Name(3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@H](O)CC(=O)O)c(C)c1
InChIInChI=1S/C28H32F6O5/c1-5-25(6-2,21-9-10-23(18(4)14-21)39-16-22(35)15-24(36)37)20-8-7-19(17(3)13-20)11-12-26(38,27(29,30)31)28(32,33)34/h7-14,22,35,38H,5-6,15-16H2,1-4H3,(H,36,37)/b12-11+/t22-/m1/s1
InChIKeyLABUOFPAFOPNNG-VDZCTEQFSA-N
XLogP6.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid?
The IUPAC name of (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid (CID 11685514) is (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid?
The canonical SMILES for (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid is CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@H](O)CC(=O)O)c(C)c1.
What is the InChIKey of (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid?
The InChIKey is LABUOFPAFOPNNG-VDZCTEQFSA-N. The full InChI is InChI=1S/C28H32F6O5/c1-5-25(6-2,21-9-10-23(18(4)14-21)39-16-22(35)15-24(36)37)20-8-7-19(17(3)13-20)11-12-26(38,27(29,30)31)28(32,33)34/h7-14,22,35,38H,5-6,15-16H2,1-4H3,(H,36,37)/b12-11+/t22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid?
(3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid has a molecular weight of 562.55 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 11685514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).