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

C23H20BrN3O5 — CID 70903799

IUPAC2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCCOc2ccc(Br)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C23H20BrN3O5/c24-16-6-11-22(21(14-16)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-17-7-9-18(10-8-17)32-15-23(28)29/h1-2,4-11,14H,3,12-13,15H2,(H,28,29)
InChIKeyIJQQVCXIUWCDNV-UHFFFAOYSA-N
MW498.33 g/mol
LogP4.49
Rot. Bonds10

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

2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid (PubChem CID 70903799) has the molecular formula C23H20BrN3O5 and a molecular weight of 498.33 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid
PubChem CID70903799
Molecular FormulaC23H20BrN3O5
Molecular Weight498.33 g/mol
Exact Mass497.06
IUPAC Name2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCCOc2ccc(Br)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C23H20BrN3O5/c24-16-6-11-22(21(14-16)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-17-7-9-18(10-8-17)32-15-23(28)29/h1-2,4-11,14H,3,12-13,15H2,(H,28,29)
InChIKeyIJQQVCXIUWCDNV-UHFFFAOYSA-N
XLogP4.49
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.49
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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Related Compounds

2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid
CID 70956058
2-[[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]methoxy]acetic acid
CID 68701498
2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid
CID 11662712
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540581
3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
CID 67847766
2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid
CID 139724860
2,4-dibromo-1-[3-(4-bromophenoxy)propoxy]benzene
CID 59330867
2-(4-bromophenoxy)-N-(3-phenoxypropyl)acetamide
CID 9245994
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methylacetamide
CID 91962426
2-[2-(2-bromoethoxy)phenyl]benzotriazole
CID 149338727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid (CID 70903799) is 2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid is O=C(O)COc1ccc(OCCCOc2ccc(Br)cc2-n2nc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid?
The InChIKey is IJQQVCXIUWCDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O5/c24-16-6-11-22(21(14-16)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-17-7-9-18(10-8-17)32-15-23(28)29/h1-2,4-11,14H,3,12-13,15H2,(H,28,29).
What are the key properties of 2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid?
2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid has a molecular weight of 498.33 g/mol, XLogP of 4.49, 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-bromophenoxy]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 70903799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).