5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid

C17H13ClF3NO4 — CID 57128789

IUPAC5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid
SMILESO=C(O)CCC=Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1O
InChIInChI=1S/C17H13ClF3NO4/c18-13-8-11(17(19,20)21)9-22-16(13)26-12-5-6-14(23)10(7-12)3-1-2-4-15(24)25/h1,3,5-9,23H,2,4H2,(H,24,25)
InChIKeyXQUJAXBDLGGZJX-UHFFFAOYSA-N
MW387.74 g/mol
LogP5.13
Rot. Bonds6

About 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid

5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid (PubChem CID 57128789) has the molecular formula C17H13ClF3NO4 and a molecular weight of 387.74 g/mol. Its IUPAC name is 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid.

Molecular Properties

Compound Name5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid
PubChem CID57128789
Molecular FormulaC17H13ClF3NO4
Molecular Weight387.74 g/mol
Exact Mass387.05
IUPAC Name5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid
SMILESO=C(O)CCC=Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1O
InChIInChI=1S/C17H13ClF3NO4/c18-13-8-11(17(19,20)21)9-22-16(13)26-12-5-6-14(23)10(7-12)3-1-2-4-15(24)25/h1,3,5-9,23H,2,4H2,(H,24,25)
InChIKeyXQUJAXBDLGGZJX-UHFFFAOYSA-N
XLogP5.13
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.74
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid?
The IUPAC name of 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid (CID 57128789) is 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid.
What is the SMILES notation for 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid?
The canonical SMILES for 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid is O=C(O)CCC=Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1O.
What is the InChIKey of 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid?
The InChIKey is XQUJAXBDLGGZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO4/c18-13-8-11(17(19,20)21)9-22-16(13)26-12-5-6-14(23)10(7-12)3-1-2-4-15(24)25/h1,3,5-9,23H,2,4H2,(H,24,25).
What are the key properties of 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid?
5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid has a molecular weight of 387.74 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-hydroxyphenyl]pent-4-enoic acid is sourced from PubChem (CID 57128789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).