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

C19H16F3N3O4 — CID 172845197

IUPAC[hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)c1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C19H16F3N3O4/c1-10(2)17(26)29-18(27)11-6-13(9-14(7-11)28-3)25-23-15-5-4-12(19(20,21)22)8-16(15)24-25/h4-9,18,27H,1H2,2-3H3
InChIKeyXIAXVVDBCXSOGL-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.56
Rot. Bonds5

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

[hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate (PubChem CID 172845197) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate
PubChem CID172845197
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name[hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)c1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C19H16F3N3O4/c1-10(2)17(26)29-18(27)11-6-13(9-14(7-11)28-3)25-23-15-5-4-12(19(20,21)22)8-16(15)24-25/h4-9,18,27H,1H2,2-3H3
InChIKeyXIAXVVDBCXSOGL-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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-hydroxy-5-methoxy-3-(5-(trifluoromethyl)-2H-benzo[d][1,2,3]triazol-2-yl)benzyl methacrylate
CID 59317397
3-(5-fluoro-2H-benzo[d][1,2,3]triazol-2-yl)-2-hydroxy-5-methoxybenzyl methacrylate
CID 59317400
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-[3-Tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 89901961
(E)-4-[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylbut-2-enoic acid
CID 89912457
4-[2-Hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylidenebutanoic acid
CID 89912458
4-[3-(5-Fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid
CID 91190824
4-Methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 91376127
3-[3-Tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl prop-2-enoate
CID 117974862
(E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid
CID 118305873
2-Ethyl-4-methoxy-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 123558887

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate?
The IUPAC name of [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate (CID 172845197) is [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate.
What is the SMILES notation for [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate?
The canonical SMILES for [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)c1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate?
The InChIKey is XIAXVVDBCXSOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-10(2)17(26)29-18(27)11-6-13(9-14(7-11)28-3)25-23-15-5-4-12(19(20,21)22)8-16(15)24-25/h4-9,18,27H,1H2,2-3H3.
What are the key properties of [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate?
[hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate has a molecular weight of 407.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl] 2-methylprop-2-enoate is sourced from PubChem (CID 172845197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).