4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid

C26H26N4O3 — CID 86305814

IUPAC4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C26H26N4O3/c31-26(32)21-13-11-20(12-14-21)23-9-3-4-10-25(23)33-17-6-2-1-5-16-30-19-24(28-29-30)22-8-7-15-27-18-22/h3-4,7-15,18-19H,1-2,5-6,16-17H2,(H,31,32)
InChIKeyUSQPVDMLGOJYTG-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.34
Rot. Bonds11

About 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid

4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid (PubChem CID 86305814) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
PubChem CID86305814
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C26H26N4O3/c31-26(32)21-13-11-20(12-14-21)23-9-3-4-10-25(23)33-17-6-2-1-5-16-30-19-24(28-29-30)22-8-7-15-27-18-22/h3-4,7-15,18-19H,1-2,5-6,16-17H2,(H,31,32)
InChIKeyUSQPVDMLGOJYTG-UHFFFAOYSA-N
XLogP5.34
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide
CID 160699416
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
CID 130240790
3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
CID 86305328
N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44820065
3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
CID 160936425
11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
CID 147752746
4,4,6,6-tetramethyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-ol
CID 123339748
3-[2-(2-methoxyethoxy)phenyl]pyridine
CID 141192201
2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione
CID 167749505

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The IUPAC name of 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid (CID 86305814) is 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The InChIKey is USQPVDMLGOJYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-26(32)21-13-11-20(12-14-21)23-9-3-4-10-25(23)33-17-6-2-1-5-16-30-19-24(28-29-30)22-8-7-15-27-18-22/h3-4,7-15,18-19H,1-2,5-6,16-17H2,(H,31,32).
What are the key properties of 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid is sourced from PubChem (CID 86305814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).