3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal

C20H18F3N3O2 — CID 141007728

IUPAC3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal
SMILESCC(C)(C)c1cc(C=CC=O)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C20H18F3N3O2/c1-19(2,3)14-9-12(5-4-8-27)10-17(18(14)28)26-24-15-7-6-13(20(21,22)23)11-16(15)25-26/h4-11,28H,1-3H3
InChIKeyGYDDNKOCEDNURW-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.65
Rot. Bonds3

About 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal

3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal (PubChem CID 141007728) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal
PubChem CID141007728
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal
SMILESCC(C)(C)c1cc(C=CC=O)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C20H18F3N3O2/c1-19(2,3)14-9-12(5-4-8-27)10-17(18(14)28)26-24-15-7-6-13(20(21,22)23)11-16(15)25-26/h4-11,28H,1-3H3
InChIKeyGYDDNKOCEDNURW-UHFFFAOYSA-N
XLogP4.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 152531454
[2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate
CID 139835789
2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22506032
1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
CID 89159710
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 87691729
2-(benzotriazol-2-yl)-6-tert-butyl-4-ethenylphenol
CID 59815222
3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
CID 162549073
2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
CID 58704461
2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
CID 137142820
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204972

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal?
The IUPAC name of 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal (CID 141007728) is 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal.
What is the SMILES notation for 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal?
The canonical SMILES for 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal is CC(C)(C)c1cc(C=CC=O)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O.
What is the InChIKey of 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal?
The InChIKey is GYDDNKOCEDNURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-19(2,3)14-9-12(5-4-8-27)10-17(18(14)28)26-24-15-7-6-13(20(21,22)23)11-16(15)25-26/h4-11,28H,1-3H3.
What are the key properties of 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal?
3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal has a molecular weight of 389.38 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal is sourced from PubChem (CID 141007728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).