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

C29H24F3NO5 — CID 11386886

IUPAC3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2Oc2ccccn2)c1
InChIInChI=1S/C29H24F3NO5/c1-18-13-23(36-22-9-6-20(19(2)15-22)7-11-28(34)35)17-24(14-18)37-25-10-8-21(29(30,31)32)16-26(25)38-27-5-3-4-12-33-27/h3-6,8-10,12-17H,7,11H2,1-2H3,(H,34,35)
InChIKeyHUKHUMICYNRPML-UHFFFAOYSA-N
MW523.51 g/mol
LogP8.11
Rot. Bonds9

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

3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid (PubChem CID 11386886) has the molecular formula C29H24F3NO5 and a molecular weight of 523.51 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
PubChem CID11386886
Molecular FormulaC29H24F3NO5
Molecular Weight523.51 g/mol
Exact Mass523.16
IUPAC Name3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2Oc2ccccn2)c1
InChIInChI=1S/C29H24F3NO5/c1-18-13-23(36-22-9-6-20(19(2)15-22)7-11-28(34)35)17-24(14-18)37-25-10-8-21(29(30,31)32)16-26(25)38-27-5-3-4-12-33-27/h3-6,8-10,12-17H,7,11H2,1-2H3,(H,34,35)
InChIKeyHUKHUMICYNRPML-UHFFFAOYSA-N
XLogP8.11
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid (CID 11386886) is 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2ccc(CCC(=O)O)c(C)c2)cc(Oc2ccc(C(F)(F)F)cc2Oc2ccccn2)c1.
What is the InChIKey of 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
The InChIKey is HUKHUMICYNRPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO5/c1-18-13-23(36-22-9-6-20(19(2)15-22)7-11-28(34)35)17-24(14-18)37-25-10-8-21(29(30,31)32)16-26(25)38-27-5-3-4-12-33-27/h3-6,8-10,12-17H,7,11H2,1-2H3,(H,34,35).
What are the key properties of 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid has a molecular weight of 523.51 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 11386886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).