[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate

C21H22N4O5 — CID 171768648

IUPAC[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCCCC(=O)Nc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H22N4O5/c1-14(26)21(29)30-12-6-2-3-9-20(28)22-15-10-11-19(27)18(13-15)25-23-16-7-4-5-8-17(16)24-25/h4-5,7-8,10-11,13,27H,2-3,6,9,12H2,1H3,(H,22,28)
InChIKeyNAWBZBUKLMIGJW-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.76
Rot. Bonds9

About [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate

[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate (PubChem CID 171768648) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate.

Molecular Properties

Compound Name[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate
PubChem CID171768648
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCCCC(=O)Nc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H22N4O5/c1-14(26)21(29)30-12-6-2-3-9-20(28)22-15-10-11-19(27)18(13-15)25-23-16-7-4-5-8-17(16)24-25/h4-5,7-8,10-11,13,27H,2-3,6,9,12H2,1H3,(H,22,28)
InChIKeyNAWBZBUKLMIGJW-UHFFFAOYSA-N
XLogP2.76
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
CID 67847766
N-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]prop-2-enamide
CID 139745783
(6-anilino-6-oxohexyl) acetate
CID 154158064
N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide
CID 166031535
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
N-(2-phenylbenzotriazol-5-yl)pentanamide
CID 17219676
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate
CID 19996273
3-[3-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096
6-acetamido-N-(3-imidazol-1-ylphenyl)hexanamide
CID 47062510

Frequently Asked Questions

What is the IUPAC name of [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate?
The IUPAC name of [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate (CID 171768648) is [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate.
What is the SMILES notation for [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate?
The canonical SMILES for [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate is CC(=O)C(=O)OCCCCCC(=O)Nc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate?
The InChIKey is NAWBZBUKLMIGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-14(26)21(29)30-12-6-2-3-9-20(28)22-15-10-11-19(27)18(13-15)25-23-16-7-4-5-8-17(16)24-25/h4-5,7-8,10-11,13,27H,2-3,6,9,12H2,1H3,(H,22,28).
What are the key properties of [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate?
[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate has a molecular weight of 410.43 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate is sourced from PubChem (CID 171768648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).