2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol

C26H21FN4O4 — CID 91667574

IUPAC2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol
SMILESCOCCOc1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1
InChIInChI=1S/C26H21FN4O4/c1-33-12-13-34-18-4-2-5-19(15-18)35-26-7-3-6-22-20(26)9-10-23(28-22)24-16-31(30-29-24)17-8-11-25(32)21(27)14-17/h2-11,14-16,32H,12-13H2,1H3
InChIKeyLFRAAOTVQWTVPP-UHFFFAOYSA-N
MW472.48 g/mol
LogP5.14
Rot. Bonds8

About 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol

2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol (PubChem CID 91667574) has the molecular formula C26H21FN4O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol
PubChem CID91667574
Molecular FormulaC26H21FN4O4
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC Name2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol
SMILESCOCCOc1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1
InChIInChI=1S/C26H21FN4O4/c1-33-12-13-34-18-4-2-5-19(15-18)35-26-7-3-6-22-20(26)9-10-23(28-22)24-16-31(30-29-24)17-8-11-25(32)21(27)14-17/h2-11,14-16,32H,12-13H2,1H3
InChIKeyLFRAAOTVQWTVPP-UHFFFAOYSA-N
XLogP5.14
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol?
The IUPAC name of 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol (CID 91667574) is 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol.
What is the SMILES notation for 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol?
The canonical SMILES for 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol is COCCOc1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1.
What is the InChIKey of 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol?
The InChIKey is LFRAAOTVQWTVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4/c1-33-12-13-34-18-4-2-5-19(15-18)35-26-7-3-6-22-20(26)9-10-23(28-22)24-16-31(30-29-24)17-8-11-25(32)21(27)14-17/h2-11,14-16,32H,12-13H2,1H3.
What are the key properties of 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol?
2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol has a molecular weight of 472.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[5-[3-(2-methoxyethoxy)phenoxy]quinolin-2-yl]triazol-1-yl]phenol is sourced from PubChem (CID 91667574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).