(4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid

C29H32F6O5 — CID 11692700

IUPAC(4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
SMILESCCC(CCc1ccc(C#CC(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/C29H32F6O5/c1-4-21(23-9-11-25(19(3)16-23)40-17-24(36)10-12-26(37)38)7-5-20-6-8-22(18(2)15-20)13-14-27(39,28(30,31)32)29(33,34)35/h6,8-9,11,15-16,21,24,36,39H,4-5,7,10,12,17H2,1-3H3,(H,37,38)/t21?,24-/m0/s1
InChIKeyOJBWQMCXSQPBHD-FHZUCYEKSA-N
MW574.56 g/mol
LogP6.24
Rot. Bonds11

About (4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid

(4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid (PubChem CID 11692700) has the molecular formula C29H32F6O5 and a molecular weight of 574.56 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
PubChem CID11692700
Molecular FormulaC29H32F6O5
Molecular Weight574.56 g/mol
Exact Mass574.22
IUPAC Name(4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
SMILESCCC(CCc1ccc(C#CC(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/C29H32F6O5/c1-4-21(23-9-11-25(19(3)16-23)40-17-24(36)10-12-26(37)38)7-5-20-6-8-22(18(2)15-20)13-14-27(39,28(30,31)32)29(33,34)35/h6,8-9,11,15-16,21,24,36,39H,4-5,7,10,12,17H2,1-3H3,(H,37,38)/t21?,24-/m0/s1
InChIKeyOJBWQMCXSQPBHD-FHZUCYEKSA-N
XLogP6.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The IUPAC name of (4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid (CID 11692700) is (4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid.
What is the SMILES notation for (4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The canonical SMILES for (4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid is CCC(CCc1ccc(C#CC(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-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The InChIKey is OJBWQMCXSQPBHD-FHZUCYEKSA-N. The full InChI is InChI=1S/C29H32F6O5/c1-4-21(23-9-11-25(19(3)16-23)40-17-24(36)10-12-26(37)38)7-5-20-6-8-22(18(2)15-20)13-14-27(39,28(30,31)32)29(33,34)35/h6,8-9,11,15-16,21,24,36,39H,4-5,7,10,12,17H2,1-3H3,(H,37,38)/t21?,24-/m0/s1.
What are the key properties of (4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
(4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid has a molecular weight of 574.56 g/mol, XLogP of 6.24, 11 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-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 11692700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).