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

C23H19Cl2N3O5 — CID 11598311

IUPAC2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C23H19Cl2N3O5/c24-15-6-8-22(20(12-15)28-26-18-4-1-2-5-19(18)27-28)32-11-3-10-31-21-9-7-16(13-17(21)25)33-14-23(29)30/h1-2,4-9,12-13H,3,10-11,14H2,(H,29,30)
InChIKeyXGMVPXQRWZJYQP-UHFFFAOYSA-N
MW488.33 g/mol
LogP5.04
Rot. Bonds10

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

2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid (PubChem CID 11598311) has the molecular formula C23H19Cl2N3O5 and a molecular weight of 488.33 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid
PubChem CID11598311
Molecular FormulaC23H19Cl2N3O5
Molecular Weight488.33 g/mol
Exact Mass487.07
IUPAC Name2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C23H19Cl2N3O5/c24-15-6-8-22(20(12-15)28-26-18-4-1-2-5-19(18)27-28)32-11-3-10-31-21-9-7-16(13-17(21)25)33-14-23(29)30/h1-2,4-9,12-13H,3,10-11,14H2,(H,29,30)
InChIKeyXGMVPXQRWZJYQP-UHFFFAOYSA-N
XLogP5.04
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.33
LogP ≤ 55.04
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]-3-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid (CID 11598311) is 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid is O=C(O)COc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Cl)c1.
What is the InChIKey of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid?
The InChIKey is XGMVPXQRWZJYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O5/c24-15-6-8-22(20(12-15)28-26-18-4-1-2-5-19(18)27-28)32-11-3-10-31-21-9-7-16(13-17(21)25)33-14-23(29)30/h1-2,4-9,12-13H,3,10-11,14H2,(H,29,30).
What are the key properties of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid?
2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenoxy]acetic acid has a molecular weight of 488.33 g/mol, XLogP of 5.04, 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]-3-chlorophenoxy]acetic acid is sourced from PubChem (CID 11598311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).