3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid

C24H15FN4O4 — CID 91667576

IUPAC3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1
InChIInChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
InChIKeyRXHQCISHMPQZDT-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.82
Rot. Bonds5

About 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid

3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid (PubChem CID 91667576) has the molecular formula C24H15FN4O4 and a molecular weight of 442.41 g/mol. Its IUPAC name is 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid
PubChem CID91667576
Molecular FormulaC24H15FN4O4
Molecular Weight442.41 g/mol
Exact Mass442.11
IUPAC Name3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1
InChIInChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
InChIKeyRXHQCISHMPQZDT-UHFFFAOYSA-N
XLogP4.82
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid?
The IUPAC name of 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid (CID 91667576) is 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid.
What is the SMILES notation for 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid?
The canonical SMILES for 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid is O=C(O)c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1.
What is the InChIKey of 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid?
The InChIKey is RXHQCISHMPQZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32).
What are the key properties of 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid?
3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid has a molecular weight of 442.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-fluoro-4-hydroxyphenyl)triazol-4-yl]quinolin-5-yl]oxybenzoic acid is sourced from PubChem (CID 91667576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).