6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate

C22H25N3O5 — CID 171768345

IUPAC6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
SMILESCCC(=O)OCCCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H25N3O5/c1-2-21(27)29-13-7-3-4-8-14-30-22(28)16-11-12-20(26)19(15-16)25-23-17-9-5-6-10-18(17)24-25/h5-6,9-12,15,26H,2-4,7-8,13-14H2,1H3
InChIKeyQPUSWDJXCOUHMN-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.80
Rot. Bonds10

About 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate

6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate (PubChem CID 171768345) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate.

Molecular Properties

Compound Name6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
PubChem CID171768345
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
SMILESCCC(=O)OCCCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H25N3O5/c1-2-21(27)29-13-7-3-4-8-14-30-22(28)16-11-12-20(26)19(15-16)25-23-17-9-5-6-10-18(17)24-25/h5-6,9-12,15,26H,2-4,7-8,13-14H2,1H3
InChIKeyQPUSWDJXCOUHMN-UHFFFAOYSA-N
XLogP3.80
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
4-[[3-(benzotriazol-2-yl)-4-hydroxybenzoyl]amino]butyl prop-2-enoate
CID 171768604
2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate
CID 19996273
[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate
CID 171768648
decyl 3,4-dihydroxybenzoate
CID 10063047
5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate
CID 139915009
3-(4-ethylbenzotriazol-2-yl)-4-hydroxybenzoic acid
CID 175126102
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
2-(5-carboxy-2-hydroxyphenyl)benzotriazole-5-carboxylic acid
CID 19982504
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906

Frequently Asked Questions

What is the IUPAC name of 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The IUPAC name of 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate (CID 171768345) is 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate.
What is the SMILES notation for 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The canonical SMILES for 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate is CCC(=O)OCCCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The InChIKey is QPUSWDJXCOUHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-2-21(27)29-13-7-3-4-8-14-30-22(28)16-11-12-20(26)19(15-16)25-23-17-9-5-6-10-18(17)24-25/h5-6,9-12,15,26H,2-4,7-8,13-14H2,1H3.
What are the key properties of 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate has a molecular weight of 411.46 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate is sourced from PubChem (CID 171768345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).