2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate

C22H25N3O4 — CID 139631334

IUPAC2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-n2nc3ccc(OC)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H25N3O4/c1-6-20(26)29-10-9-14-11-16(22(2,3)4)21(27)19(12-14)25-23-17-8-7-15(28-5)13-18(17)24-25/h6-8,11-13,27H,1,9-10H2,2-5H3
InChIKeyFOBRIBVDFHMWFS-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.70
Rot. Bonds6

About 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate

2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate (PubChem CID 139631334) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate
PubChem CID139631334
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-n2nc3ccc(OC)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H25N3O4/c1-6-20(26)29-10-9-14-11-16(22(2,3)4)21(27)19(12-14)25-23-17-8-7-15(28-5)13-18(17)24-25/h6-8,11-13,27H,1,9-10H2,2-5H3
InChIKeyFOBRIBVDFHMWFS-UHFFFAOYSA-N
XLogP3.70
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate
CID 175423116
[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
CID 88753536
2-tert-butyl-6-(5-methoxybenzotriazol-2-yl)-4-[3-(2-methylprop-1-enylsilyl)propoxy]phenol
CID 119076167
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
CID 141065796
2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(benzotriazol-2-yl)-4-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propanoate
CID 22664367
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate
CID 20710201
7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one
CID 57017416
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate (CID 139631334) is 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(-n2nc3ccc(OC)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate?
The InChIKey is FOBRIBVDFHMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-6-20(26)29-10-9-14-11-16(22(2,3)4)21(27)19(12-14)25-23-17-8-7-15(28-5)13-18(17)24-25/h6-8,11-13,27H,1,9-10H2,2-5H3.
What are the key properties of 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate?
2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 139631334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).