2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid

C24H22FN3O5 — CID 70956048

IUPAC2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCCCOc2ccc(F)cc2-n2nc3ccccc3n2)ccc1OCC(=O)O
InChIInChI=1S/C24H22FN3O5/c1-16-13-18(8-10-22(16)33-15-24(29)30)31-11-4-12-32-23-9-7-17(25)14-21(23)28-26-19-5-2-3-6-20(19)27-28/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,29,30)
InChIKeyVIDZEXCBPHISGU-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.18
Rot. Bonds10

About 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid

2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid (PubChem CID 70956048) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid
PubChem CID70956048
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCCCOc2ccc(F)cc2-n2nc3ccccc3n2)ccc1OCC(=O)O
InChIInChI=1S/C24H22FN3O5/c1-16-13-18(8-10-22(16)33-15-24(29)30)31-11-4-12-32-23-9-7-17(25)14-21(23)28-26-19-5-2-3-6-20(19)27-28/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,29,30)
InChIKeyVIDZEXCBPHISGU-UHFFFAOYSA-N
XLogP4.18
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid (CID 70956048) is 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCCCOc2ccc(F)cc2-n2nc3ccccc3n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid?
The InChIKey is VIDZEXCBPHISGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-16-13-18(8-10-22(16)33-15-24(29)30)31-11-4-12-32-23-9-7-17(25)14-21(23)28-26-19-5-2-3-6-20(19)27-28/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,29,30).
What are the key properties of 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid?
2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid has a molecular weight of 451.45 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 70956048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).