2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate

C19H16F3N3O3 — CID 70161281

IUPAC2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate
SMILESCC=CC(=O)OCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C19H16F3N3O3/c1-2-3-18(27)28-9-8-12-4-7-17(26)16(10-12)25-23-14-6-5-13(19(20,21)22)11-15(14)24-25/h2-7,10-11,26H,8-9H2,1H3
InChIKeyXGQDWOQFDMJREE-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.81
Rot. Bonds5

About 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate

2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate (PubChem CID 70161281) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate.

Molecular Properties

Compound Name2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate
PubChem CID70161281
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate
SMILESCC=CC(=O)OCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C19H16F3N3O3/c1-2-3-18(27)28-9-8-12-4-7-17(26)16(10-12)25-23-14-6-5-13(19(20,21)22)11-15(14)24-25/h2-7,10-11,26H,8-9H2,1H3
InChIKeyXGQDWOQFDMJREE-UHFFFAOYSA-N
XLogP3.81
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate?
The IUPAC name of 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate (CID 70161281) is 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate.
What is the SMILES notation for 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate?
The canonical SMILES for 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate is CC=CC(=O)OCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate?
The InChIKey is XGQDWOQFDMJREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-2-3-18(27)28-9-8-12-4-7-17(26)16(10-12)25-23-14-6-5-13(19(20,21)22)11-15(14)24-25/h2-7,10-11,26H,8-9H2,1H3.
What are the key properties of 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate?
2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate has a molecular weight of 391.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate is sourced from PubChem (CID 70161281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).