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

C24H22ClN3O5 — CID 11648437

IUPAC2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C24H22ClN3O5/c1-31-23(24(29)30)16-7-10-18(11-8-16)32-13-4-14-33-22-12-9-17(25)15-21(22)28-26-19-5-2-3-6-20(19)27-28/h2-3,5-12,15,23H,4,13-14H2,1H3,(H,29,30)
InChIKeyPHNIYPZICAUNKT-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.69
Rot. Bonds10

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

2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid (PubChem CID 11648437) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid
PubChem CID11648437
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Name2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C24H22ClN3O5/c1-31-23(24(29)30)16-7-10-18(11-8-16)32-13-4-14-33-22-12-9-17(25)15-21(22)28-26-19-5-2-3-6-20(19)27-28/h2-3,5-12,15,23H,4,13-14H2,1H3,(H,29,30)
InChIKeyPHNIYPZICAUNKT-UHFFFAOYSA-N
XLogP4.69
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.69
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]phenyl]-2-methoxyacetic acid?
The IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid (CID 11648437) is 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid?
The canonical SMILES for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid is COC(C(=O)O)c1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid?
The InChIKey is PHNIYPZICAUNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-31-23(24(29)30)16-7-10-18(11-8-16)32-13-4-14-33-22-12-9-17(25)15-21(22)28-26-19-5-2-3-6-20(19)27-28/h2-3,5-12,15,23H,4,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid?
2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid has a molecular weight of 467.91 g/mol, XLogP of 4.69, 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]phenyl]-2-methoxyacetic acid is sourced from PubChem (CID 11648437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).