(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid

C29H36F6O5 — CID 11585045

IUPAC(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1
InChIInChI=1S/C29H36F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,15-16,23,36,39H,5-6,10,12-14,17H2,1-4H3,(H,37,38)/t23-/m0/s1
InChIKeyAZMRLGSWLJMIQC-QHCPKHFHSA-N
MW578.59 g/mol
LogP6.80
Rot. Bonds13

About (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid

(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid (PubChem CID 11585045) has the molecular formula C29H36F6O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
PubChem CID11585045
Molecular FormulaC29H36F6O5
Molecular Weight578.59 g/mol
Exact Mass578.25
IUPAC Name(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1
InChIInChI=1S/C29H36F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,15-16,23,36,39H,5-6,10,12-14,17H2,1-4H3,(H,37,38)/t23-/m0/s1
InChIKeyAZMRLGSWLJMIQC-QHCPKHFHSA-N
XLogP6.80
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The IUPAC name of (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid (CID 11585045) is (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid.
What is the SMILES notation for (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The canonical SMILES for (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid is CCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1.
What is the InChIKey of (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The InChIKey is AZMRLGSWLJMIQC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,15-16,23,36,39H,5-6,10,12-14,17H2,1-4H3,(H,37,38)/t23-/m0/s1.
What are the key properties of (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid has a molecular weight of 578.59 g/mol, XLogP of 6.80, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 11585045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).