[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate

C24H27N3O6 — CID 18716479

IUPAC[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCc1cc(C)c(O)c(-n2nc3ccc(C)cc3n2)c1
InChIInChI=1S/C24H27N3O6/c1-14(2)24(31)33-13-18(28)12-32-22(29)8-6-17-10-16(4)23(30)21(11-17)27-25-19-7-5-15(3)9-20(19)26-27/h5,7,9-11,18,28,30H,1,6,8,12-13H2,2-4H3
InChIKeySPILTOBMJHRTIU-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.70
Rot. Bonds9

About [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 18716479) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
PubChem CID18716479
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCc1cc(C)c(O)c(-n2nc3ccc(C)cc3n2)c1
InChIInChI=1S/C24H27N3O6/c1-14(2)24(31)33-13-18(28)12-32-22(29)8-6-17-10-16(4)23(30)21(11-17)27-25-19-7-5-15(3)9-20(19)26-27/h5,7,9-11,18,28,30H,1,6,8,12-13H2,2-4H3
InChIKeySPILTOBMJHRTIU-UHFFFAOYSA-N
XLogP2.70
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 18388472
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane
CID 90817919
[3-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 101084004
[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
CID 118031046
2-[3-(benzotriazol-2-yl)-5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]methyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 18474465
[2-hydroxy-3-[3-(4-propan-2-yloxyphenyl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 118029470
3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 18474460
3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 59915533
3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride
CID 159033602
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]methyl 2-methylprop-2-enoate;[3-[2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate;[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl 2-methylprop-2-enoate;[4-hydroxy-3-(2-hydroxybenzoyl)phenyl]methyl 2-methylprop-2-enoate
CID 90863087

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate (CID 18716479) is [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)CCc1cc(C)c(O)c(-n2nc3ccc(C)cc3n2)c1.
What is the InChIKey of [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The InChIKey is SPILTOBMJHRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14(2)24(31)33-13-18(28)12-32-22(29)8-6-17-10-16(4)23(30)21(11-17)27-25-19-7-5-15(3)9-20(19)26-27/h5,7,9-11,18,28,30H,1,6,8,12-13H2,2-4H3.
What are the key properties of [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 453.50 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 18716479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).