3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid

C19H13ClF3NO3 — CID 19986892

IUPAC3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1cccc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc12
InChIInChI=1S/C19H13ClF3NO3/c20-16-9-13(19(21,22)23)10-24-18(16)27-14-5-6-15-11(4-7-17(25)26)2-1-3-12(15)8-14/h1-3,5-6,8-10H,4,7H2,(H,25,26)
InChIKeyJQWUYKHMXDZHNW-UHFFFAOYSA-N
MW395.76 g/mol
LogP5.72
Rot. Bonds5

About 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid

3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid (PubChem CID 19986892) has the molecular formula C19H13ClF3NO3 and a molecular weight of 395.76 g/mol. Its IUPAC name is 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid
PubChem CID19986892
Molecular FormulaC19H13ClF3NO3
Molecular Weight395.76 g/mol
Exact Mass395.05
IUPAC Name3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1cccc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc12
InChIInChI=1S/C19H13ClF3NO3/c20-16-9-13(19(21,22)23)10-24-18(16)27-14-5-6-15-11(4-7-17(25)26)2-1-3-12(15)8-14/h1-3,5-6,8-10H,4,7H2,(H,25,26)
InChIKeyJQWUYKHMXDZHNW-UHFFFAOYSA-N
XLogP5.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid (CID 19986892) is 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid is O=C(O)CCc1cccc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc12.
What is the InChIKey of 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid?
The InChIKey is JQWUYKHMXDZHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO3/c20-16-9-13(19(21,22)23)10-24-18(16)27-14-5-6-15-11(4-7-17(25)26)2-1-3-12(15)8-14/h1-3,5-6,8-10H,4,7H2,(H,25,26).
What are the key properties of 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid?
3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid has a molecular weight of 395.76 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 19986892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).