3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid

C29H24F3NO4 — CID 11237503

IUPAC3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2cccnc2)c1
InChIInChI=1S/C29H24F3NO4/c1-18-12-24(36-23-8-5-20(19(2)14-23)6-10-28(34)35)16-25(13-18)37-27-9-7-22(29(30,31)32)15-26(27)21-4-3-11-33-17-21/h3-5,7-9,11-17H,6,10H2,1-2H3,(H,34,35)
InChIKeyNOPMFQODGUOTHI-UHFFFAOYSA-N
MW507.51 g/mol
LogP7.99
Rot. Bonds8

About 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid

3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid (PubChem CID 11237503) has the molecular formula C29H24F3NO4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
PubChem CID11237503
Molecular FormulaC29H24F3NO4
Molecular Weight507.51 g/mol
Exact Mass507.17
IUPAC Name3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2cccnc2)c1
InChIInChI=1S/C29H24F3NO4/c1-18-12-24(36-23-8-5-20(19(2)14-23)6-10-28(34)35)16-25(13-18)37-27-9-7-22(29(30,31)32)15-26(27)21-4-3-11-33-17-21/h3-5,7-9,11-17H,6,10H2,1-2H3,(H,34,35)
InChIKeyNOPMFQODGUOTHI-UHFFFAOYSA-N
XLogP7.99
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid (CID 11237503) is 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2-c2cccnc2)c1.
What is the InChIKey of 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The InChIKey is NOPMFQODGUOTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO4/c1-18-12-24(36-23-8-5-20(19(2)14-23)6-10-28(34)35)16-25(13-18)37-27-9-7-22(29(30,31)32)15-26(27)21-4-3-11-33-17-21/h3-5,7-9,11-17H,6,10H2,1-2H3,(H,34,35).
What are the key properties of 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid has a molecular weight of 507.51 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-methyl-5-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 11237503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).