5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one

C23H24F3N3O3 — CID 169275561

IUPAC5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one
SMILESC=CC(=O)C(Oc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1)C(O)CC(C)(C)C
InChIInChI=1S/C23H24F3N3O3/c1-5-19(30)21(20(31)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/h5-12,20-21,31H,1,13H2,2-4H3
InChIKeyXZMBFHBEAOFHNP-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.74
Rot. Bonds7

About 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one

5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one (PubChem CID 169275561) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one
PubChem CID169275561
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one
SMILESC=CC(=O)C(Oc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1)C(O)CC(C)(C)C
InChIInChI=1S/C23H24F3N3O3/c1-5-19(30)21(20(31)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/h5-12,20-21,31H,1,13H2,2-4H3
InChIKeyXZMBFHBEAOFHNP-UHFFFAOYSA-N
XLogP4.74
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
2-[4-[5-(Trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid
CID 15589119
3-Methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid
CID 15589121
[2-Hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate
CID 141450540
[2-Hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] 2-methylprop-2-enoate
CID 141538451
2-[2-(Benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid
CID 162579092
5-Hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one
CID 168862127

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one?
The IUPAC name of 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one (CID 169275561) is 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one.
What is the SMILES notation for 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one?
The canonical SMILES for 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one is C=CC(=O)C(Oc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1)C(O)CC(C)(C)C.
What is the InChIKey of 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one?
The InChIKey is XZMBFHBEAOFHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-5-19(30)21(20(31)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/h5-12,20-21,31H,1,13H2,2-4H3.
What are the key properties of 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one?
5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one has a molecular weight of 447.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7,7-dimethyl-4-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]oct-1-en-3-one is sourced from PubChem (CID 169275561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).