2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid

C22H18ClN3O4 — CID 11676198

IUPAC2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C22H18ClN3O4/c23-16-7-10-21(20(14-16)26-24-18-3-1-2-4-19(18)25-26)30-12-11-29-17-8-5-15(6-9-17)13-22(27)28/h1-10,14H,11-13H2,(H,27,28)
InChIKeyVWOJIHPUDICYKQ-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.16
Rot. Bonds8

About 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid

2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid (PubChem CID 11676198) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid
PubChem CID11676198
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C22H18ClN3O4/c23-16-7-10-21(20(14-16)26-24-18-3-1-2-4-19(18)25-26)30-12-11-29-17-8-5-15(6-9-17)13-22(27)28/h1-10,14H,11-13H2,(H,27,28)
InChIKeyVWOJIHPUDICYKQ-UHFFFAOYSA-N
XLogP4.16
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid (CID 11676198) is 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid?
The InChIKey is VWOJIHPUDICYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c23-16-7-10-21(20(14-16)26-24-18-3-1-2-4-19(18)25-26)30-12-11-29-17-8-5-15(6-9-17)13-22(27)28/h1-10,14H,11-13H2,(H,27,28).
What are the key properties of 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid?
2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid has a molecular weight of 423.86 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11676198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).