2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid

C25H23Cl2N3O5 — CID 11606007

IUPAC2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1Cl)C(=O)O
InChIInChI=1S/C25H23Cl2N3O5/c1-25(2,24(31)32)35-22-11-9-17(15-18(22)27)33-12-5-13-34-23-10-8-16(26)14-21(23)30-28-19-6-3-4-7-20(19)29-30/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,31,32)
InChIKeyATOJXIBOKXFCAF-UHFFFAOYSA-N
MW516.38 g/mol
LogP5.82
Rot. Bonds10

About 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid

2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid (PubChem CID 11606007) has the molecular formula C25H23Cl2N3O5 and a molecular weight of 516.38 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid
PubChem CID11606007
Molecular FormulaC25H23Cl2N3O5
Molecular Weight516.38 g/mol
Exact Mass515.10
IUPAC Name2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1Cl)C(=O)O
InChIInChI=1S/C25H23Cl2N3O5/c1-25(2,24(31)32)35-22-11-9-17(15-18(22)27)33-12-5-13-34-23-10-8-16(26)14-21(23)30-28-19-6-3-4-7-20(19)29-30/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,31,32)
InChIKeyATOJXIBOKXFCAF-UHFFFAOYSA-N
XLogP5.82
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 55.82
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-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid (CID 11606007) is 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1Cl)C(=O)O.
What is the InChIKey of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid?
The InChIKey is ATOJXIBOKXFCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5/c1-25(2,24(31)32)35-22-11-9-17(15-18(22)27)33-12-5-13-34-23-10-8-16(26)14-21(23)30-28-19-6-3-4-7-20(19)29-30/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid?
2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid has a molecular weight of 516.38 g/mol, XLogP of 5.82, 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-chlorophenoxy]propoxy]-2-chlorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11606007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).