[2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate

C23H24F3N3O4 — CID 141450540

IUPAC[2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate
SMILESC=CC(=O)OC(Oc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1)C(O)CC(C)(C)C
InChIInChI=1S/C23H24F3N3O4/c1-5-20(31)33-21(19(30)13-22(2,3)4)32-16-9-7-15(8-10-16)29-27-17-11-6-14(23(24,25)26)12-18(17)28-29/h5-12,19,21,30H,1,13H2,2-4H3
InChIKeyKJYHXCYEYOFWCU-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.67
Rot. Bonds7

About [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate

[2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate (PubChem CID 141450540) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate
PubChem CID141450540
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name[2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate
SMILESC=CC(=O)OC(Oc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1)C(O)CC(C)(C)C
InChIInChI=1S/C23H24F3N3O4/c1-5-20(31)33-21(19(30)13-22(2,3)4)32-16-9-7-15(8-10-16)29-27-17-11-6-14(23(24,25)26)12-18(17)28-29/h5-12,19,21,30H,1,13H2,2-4H3
InChIKeyKJYHXCYEYOFWCU-UHFFFAOYSA-N
XLogP4.67
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
CID 122387434
2,2-Dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 127034829
2-Methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 86101456
5-Trifluoromethyl-2-[2-hydroxy-4-(3-butoxy-2-hydroxypropoxy)phenyl]-2H-benzotriazole
CID 21831681
[2-Hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] 2-methylprop-2-enoate
CID 141538451
5-Hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one
CID 169275561
[Hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate
CID 172845197
5-(Benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid
CID 54028554
5-(Benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid
CID 54369861
[4-(Benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate
CID 69047253
[4-(Benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate
CID 69048211
[2-Hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate
CID 70579106

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate (CID 141450540) is [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate is C=CC(=O)OC(Oc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1)C(O)CC(C)(C)C.
What is the InChIKey of [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate?
The InChIKey is KJYHXCYEYOFWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-5-20(31)33-21(19(30)13-22(2,3)4)32-16-9-7-15(8-10-16)29-27-17-11-6-14(23(24,25)26)12-18(17)28-29/h5-12,19,21,30H,1,13H2,2-4H3.
What are the key properties of [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate?
[2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate has a molecular weight of 463.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate is sourced from PubChem (CID 141450540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).