3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid

C19H21N3O3 — CID 174424462

IUPAC3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid
SMILESCCCCc1cc(O)c(-n2nc3ccccc3n2)cc1CCC(=O)O
InChIInChI=1S/C19H21N3O3/c1-2-3-6-13-12-18(23)17(11-14(13)9-10-19(24)25)22-20-15-7-4-5-8-16(15)21-22/h4-5,7-8,11-12,23H,2-3,6,9-10H2,1H3,(H,24,25)
InChIKeyZVHHYQRUABSQSJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.49
Rot. Bonds7

About 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid

3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid (PubChem CID 174424462) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid
PubChem CID174424462
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid
SMILESCCCCc1cc(O)c(-n2nc3ccccc3n2)cc1CCC(=O)O
InChIInChI=1S/C19H21N3O3/c1-2-3-6-13-12-18(23)17(11-14(13)9-10-19(24)25)22-20-15-7-4-5-8-16(15)21-22/h4-5,7-8,11-12,23H,2-3,6,9-10H2,1H3,(H,24,25)
InChIKeyZVHHYQRUABSQSJ-UHFFFAOYSA-N
XLogP3.49
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione
CID 123886929
2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
CID 151018306
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2-(benzotriazol-2-yl)-6-dodecylphenol
CID 13008254
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid
CID 150168161
2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466
2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid
CID 66765632
3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid
CID 146310811
[3-(benzotriazol-2-yl)-2-hydroxy-5-pentylphenyl]-phenylmethanone
CID 66970167

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid (CID 174424462) is 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid is CCCCc1cc(O)c(-n2nc3ccccc3n2)cc1CCC(=O)O.
What is the InChIKey of 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid?
The InChIKey is ZVHHYQRUABSQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-3-6-13-12-18(23)17(11-14(13)9-10-19(24)25)22-20-15-7-4-5-8-16(15)21-22/h4-5,7-8,11-12,23H,2-3,6,9-10H2,1H3,(H,24,25).
What are the key properties of 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid?
3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 174424462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).