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

C26H26N4O3 — CID 86305815

IUPAC3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C26H26N4O3/c31-26(32)21-10-7-9-20(17-21)23-12-3-4-13-25(23)33-16-6-2-1-5-15-30-19-24(28-29-30)22-11-8-14-27-18-22/h3-4,7-14,17-19H,1-2,5-6,15-16H2,(H,31,32)
InChIKeyQQLDAZWNVUSREE-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.34
Rot. Bonds11

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

3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid (PubChem CID 86305815) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
PubChem CID86305815
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C26H26N4O3/c31-26(32)21-10-7-9-20(17-21)23-12-3-4-13-25(23)33-16-6-2-1-5-15-30-19-24(28-29-30)22-11-8-14-27-18-22/h3-4,7-14,17-19H,1-2,5-6,15-16H2,(H,31,32)
InChIKeyQQLDAZWNVUSREE-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The IUPAC name of 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid (CID 86305815) is 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)c1.
What is the InChIKey of 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
The InChIKey is QQLDAZWNVUSREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-26(32)21-10-7-9-20(17-21)23-12-3-4-13-25(23)33-16-6-2-1-5-15-30-19-24(28-29-30)22-11-8-14-27-18-22/h3-4,7-14,17-19H,1-2,5-6,15-16H2,(H,31,32).
What are the key properties of 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid?
3-[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 3-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid is sourced from PubChem (CID 86305815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).