[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate

C19H16F3N3O4 — CID 59317397

IUPAC[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C19H16F3N3O4/c1-10(2)18(27)29-9-11-6-13(28-3)8-16(17(11)26)25-23-14-5-4-12(19(20,21)22)7-15(14)24-25/h4-8,26H,1,9H2,2-3H3
InChIKeyROWSHEZYONOOTN-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.77
Rot. Bonds5

About [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate

[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 59317397) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID59317397
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C19H16F3N3O4/c1-10(2)18(27)29-9-11-6-13(28-3)8-16(17(11)26)25-23-14-5-4-12(19(20,21)22)7-15(14)24-25/h4-8,26H,1,9H2,2-3H3
InChIKeyROWSHEZYONOOTN-UHFFFAOYSA-N
XLogP3.77
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 2-methyl-, 3-[3-(5-chloro-2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphen
CID 18680650
2-(5-Methoxybenzotriazol-2-yl)-5-(trifluoromethyl)phenol
CID 18672844
3-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate
CID 22034026
3-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
CID 22034038
3-(5-fluoro-2H-benzo[d][1,2,3]triazol-2-yl)-2-hydroxy-5-methoxybenzyl methacrylate
CID 59317400
2-hydroxy-5-methyl-3-(5-(trifluoromethyl)-2H-benzo[d][1,2,3]triazol-2-yl)benzyl methacrylate
CID 59317401
2-(hydroxymethyl)-4-methoxy-6-(5-(trifluoromethyl)-2H-benzo[d][1,2,3]triazol-2-yl)phenol
CID 59317403
3-[4-Hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
CID 66873924
[3-(5-Fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate
CID 66907029
2-(5-fluoro-2H-benzo[d][1,2,3]triazol-2-yl)-6-(hydroxymethyl)-4-methoxyphenol
CID 66907746
2-(Iodomethyl)-4-methoxy-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 68209778
3-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate
CID 68851760

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate (CID 59317397) is [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O.
What is the InChIKey of [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is ROWSHEZYONOOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-10(2)18(27)29-9-11-6-13(28-3)8-16(17(11)26)25-23-14-5-4-12(19(20,21)22)7-15(14)24-25/h4-8,26H,1,9H2,2-3H3.
What are the key properties of [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 407.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59317397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).