2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid

C26H23N5O5 — CID 70956058

IUPAC2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCCOc2ccc(-n3cccn3)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C26H23N5O5/c32-26(33)18-36-21-10-8-20(9-11-21)34-15-4-16-35-25-12-7-19(30-14-3-13-27-30)17-24(25)31-28-22-5-1-2-6-23(22)29-31/h1-3,5-14,17H,4,15-16,18H2,(H,32,33)
InChIKeyRGYHETZTHOUGGJ-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.92
Rot. Bonds11

About 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid

2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid (PubChem CID 70956058) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid
PubChem CID70956058
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Name2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCCOc2ccc(-n3cccn3)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C26H23N5O5/c32-26(33)18-36-21-10-8-20(9-11-21)34-15-4-16-35-25-12-7-19(30-14-3-13-27-30)17-24(25)31-28-22-5-1-2-6-23(22)29-31/h1-3,5-14,17H,4,15-16,18H2,(H,32,33)
InChIKeyRGYHETZTHOUGGJ-UHFFFAOYSA-N
XLogP3.92
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid
CID 70903799
2-[[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]methoxy]acetic acid
CID 68701498
2-(4-pyrazol-1-ylphenoxy)ethylcarbamic acid
CID 18532928
2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole
CID 139659516
2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid
CID 11662712
4-phenoxy-N-(4-pyrazol-1-ylphenyl)butanamide
CID 31907161
2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
CID 89135065
3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
CID 67847766
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
1-(4-hexoxyphenyl)pyrazole
CID 67650161
2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid
CID 139724860
2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid
CID 70956064

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid (CID 70956058) is 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid is O=C(O)COc1ccc(OCCCOc2ccc(-n3cccn3)cc2-n2nc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid?
The InChIKey is RGYHETZTHOUGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c32-26(33)18-36-21-10-8-20(9-11-21)34-15-4-16-35-25-12-7-19(30-14-3-13-27-30)17-24(25)31-28-22-5-1-2-6-23(22)29-31/h1-3,5-14,17H,4,15-16,18H2,(H,32,33).
What are the key properties of 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid?
2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 70956058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).