3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C28H22F3NO3 — CID 68676271

IUPAC3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccncc1)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C28H22F3NO3/c29-28(30,31)24-8-4-20(5-9-24)23-3-1-2-19(16-23)18-35-25-10-6-21(7-11-25)26(17-27(33)34)22-12-14-32-15-13-22/h1-16,26H,17-18H2,(H,33,34)
InChIKeyGRHBFTBSWNONDH-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.95
Rot. Bonds8

About 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 68676271) has the molecular formula C28H22F3NO3 and a molecular weight of 477.48 g/mol. Its IUPAC name is 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID68676271
Molecular FormulaC28H22F3NO3
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Name3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccncc1)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C28H22F3NO3/c29-28(30,31)24-8-4-20(5-9-24)23-3-1-2-19(16-23)18-35-25-10-6-21(7-11-25)26(17-27(33)34)22-12-14-32-15-13-22/h1-16,26H,17-18H2,(H,33,34)
InChIKeyGRHBFTBSWNONDH-UHFFFAOYSA-N
XLogP6.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 68676271) is 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CC(c1ccncc1)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is GRHBFTBSWNONDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO3/c29-28(30,31)24-8-4-20(5-9-24)23-3-1-2-19(16-23)18-35-25-10-6-21(7-11-25)26(17-27(33)34)22-12-14-32-15-13-22/h1-16,26H,17-18H2,(H,33,34).
What are the key properties of 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 477.48 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68676271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).