4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid

C24H19N3O6 — CID 175230246

IUPAC4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid
SMILESC=C(CCOc1ccc2nn(-c3ccc(OC(=O)c4ccccc4)cc3O)nc2c1)C(=O)O
InChIInChI=1S/C24H19N3O6/c1-15(23(29)30)11-12-32-17-7-9-19-20(13-17)26-27(25-19)21-10-8-18(14-22(21)28)33-24(31)16-5-3-2-4-6-16/h2-10,13-14,28H,1,11-12H2,(H,29,30)
InChIKeyQJMURBAXVBJKRF-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.76
Rot. Bonds8

About 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid

4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid (PubChem CID 175230246) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid
PubChem CID175230246
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid
SMILESC=C(CCOc1ccc2nn(-c3ccc(OC(=O)c4ccccc4)cc3O)nc2c1)C(=O)O
InChIInChI=1S/C24H19N3O6/c1-15(23(29)30)11-12-32-17-7-9-19-20(13-17)26-27(25-19)21-10-8-18(14-22(21)28)33-24(31)16-5-3-2-4-6-16/h2-10,13-14,28H,1,11-12H2,(H,29,30)
InChIKeyQJMURBAXVBJKRF-UHFFFAOYSA-N
XLogP3.76
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate
CID 18781765
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
[3-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 101084004
2-(benzotriazol-2-yl)-5-[3-(4-ethenylphenoxy)-2-hydroxypropoxy]phenol
CID 20823273
2H-benzotriazol-5-yl benzoate
CID 20670774
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-methoxypropan-2-yl] prop-2-enoate
CID 142563864
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] formate
CID 163422814
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate
CID 142563865
[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate
CID 23991142
[3-(3-trimethoxysilylpropoxy)phenyl] benzoate
CID 20509689
(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate
CID 175119265

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid?
The IUPAC name of 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid (CID 175230246) is 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid?
The canonical SMILES for 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid is C=C(CCOc1ccc2nn(-c3ccc(OC(=O)c4ccccc4)cc3O)nc2c1)C(=O)O.
What is the InChIKey of 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid?
The InChIKey is QJMURBAXVBJKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-15(23(29)30)11-12-32-17-7-9-19-20(13-17)26-27(25-19)21-10-8-18(14-22(21)28)33-24(31)16-5-3-2-4-6-16/h2-10,13-14,28H,1,11-12H2,(H,29,30).
What are the key properties of 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid?
4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid has a molecular weight of 445.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzoyloxy-2-hydroxyphenyl)benzotriazol-5-yl]oxy-2-methylidenebutanoic acid is sourced from PubChem (CID 175230246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).