[3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C37H34F3N3O6 — CID 18388472

IUPAC[3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H34F3N3O6/c1-23(2)35(47)49-22-28(44)21-48-33(45)17-14-24-18-29(36(3,25-10-6-4-7-11-25)26-12-8-5-9-13-26)34(46)32(19-24)43-41-30-16-15-27(37(38,39)40)20-31(30)42-43/h4-13,15-16,18-20,28,44,46H,1,14,17,21-22H2,2-3H3
InChIKeyJHVCPLARALCBGY-UHFFFAOYSA-N
MW673.69 g/mol
LogP6.46
Rot. Bonds12

About [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 18388472) has the molecular formula C37H34F3N3O6 and a molecular weight of 673.69 g/mol. Its IUPAC name is [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID18388472
Molecular FormulaC37H34F3N3O6
Molecular Weight673.69 g/mol
Exact Mass673.24
IUPAC Name[3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H34F3N3O6/c1-23(2)35(47)49-22-28(44)21-48-33(45)17-14-24-18-29(36(3,25-10-6-4-7-11-25)26-12-8-5-9-13-26)34(46)32(19-24)43-41-30-16-15-27(37(38,39)40)20-31(30)42-43/h4-13,15-16,18-20,28,44,46H,1,14,17,21-22H2,2-3H3
InChIKeyJHVCPLARALCBGY-UHFFFAOYSA-N
XLogP6.46
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 18388472) is [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)CCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is JHVCPLARALCBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O6/c1-23(2)35(47)49-22-28(44)21-48-33(45)17-14-24-18-29(36(3,25-10-6-4-7-11-25)26-12-8-5-9-13-26)34(46)32(19-24)43-41-30-16-15-27(37(38,39)40)20-31(30)42-43/h4-13,15-16,18-20,28,44,46H,1,14,17,21-22H2,2-3H3.
What are the key properties of [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 673.69 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 18388472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).