3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid

C28H24F3NO3 — CID 11431552

IUPAC3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CCOc1ccc(CCC(=O)O)c2ccccc12
InChIInChI=1S/C28H24F3NO3/c1-18-19(8-13-25(32-18)21-6-11-22(12-7-21)28(29,30)31)16-17-35-26-14-9-20(10-15-27(33)34)23-4-2-3-5-24(23)26/h2-9,11-14H,10,15-17H2,1H3,(H,33,34)
InChIKeyRRNVBDWMQGCWCW-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.87
Rot. Bonds8

About 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid

3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid (PubChem CID 11431552) has the molecular formula C28H24F3NO3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid
PubChem CID11431552
Molecular FormulaC28H24F3NO3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CCOc1ccc(CCC(=O)O)c2ccccc12
InChIInChI=1S/C28H24F3NO3/c1-18-19(8-13-25(32-18)21-6-11-22(12-7-21)28(29,30)31)16-17-35-26-14-9-20(10-15-27(33)34)23-4-2-3-5-24(23)26/h2-9,11-14H,10,15-17H2,1H3,(H,33,34)
InChIKeyRRNVBDWMQGCWCW-UHFFFAOYSA-N
XLogP6.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid (CID 11431552) is 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CCOc1ccc(CCC(=O)O)c2ccccc12.
What is the InChIKey of 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid?
The InChIKey is RRNVBDWMQGCWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO3/c1-18-19(8-13-25(32-18)21-6-11-22(12-7-21)28(29,30)31)16-17-35-26-14-9-20(10-15-27(33)34)23-4-2-3-5-24(23)26/h2-9,11-14H,10,15-17H2,1H3,(H,33,34).
What are the key properties of 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid?
3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid has a molecular weight of 479.50 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 11431552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).