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

C19H16F3N3O3 — CID 59317401

IUPAC[2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C19H16F3N3O3/c1-10(2)18(27)28-9-12-6-11(3)7-16(17(12)26)25-23-14-5-4-13(19(20,21)22)8-15(14)24-25/h4-8,26H,1,9H2,2-3H3
InChIKeyQYPFCGAMZYCMNM-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.07
Rot. Bonds4

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

[2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 59317401) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID59317401
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name[2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C19H16F3N3O3/c1-10(2)18(27)28-9-12-6-11(3)7-16(17(12)26)25-23-14-5-4-13(19(20,21)22)8-15(14)24-25/h4-8,26H,1,9H2,2-3H3
InChIKeyQYPFCGAMZYCMNM-UHFFFAOYSA-N
XLogP4.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate (CID 59317401) is [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O.
What is the InChIKey of [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is QYPFCGAMZYCMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-10(2)18(27)28-9-12-6-11(3)7-16(17(12)26)25-23-14-5-4-13(19(20,21)22)8-15(14)24-25/h4-8,26H,1,9H2,2-3H3.
What are the key properties of [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
[2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 391.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-methyl-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59317401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).