benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate

C18H15F3O2 — CID 168869791

IUPACbenzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate
SMILESO=C(/C=C/Cc1ccccc1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H15F3O2/c19-18(20,21)16-11-5-4-9-15(16)10-6-12-17(22)23-13-14-7-2-1-3-8-14/h1-9,11-12H,10,13H2/b12-6+
InChIKeySQUMGNRROUUPSJ-WUXMJOGZSA-N
MW320.31 g/mol
LogP4.55
Rot. Bonds5

About benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate

benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate (PubChem CID 168869791) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate
PubChem CID168869791
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Namebenzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate
SMILESO=C(/C=C/Cc1ccccc1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H15F3O2/c19-18(20,21)16-11-5-4-9-15(16)10-6-12-17(22)23-13-14-7-2-1-3-8-14/h1-9,11-12H,10,13H2/b12-6+
InChIKeySQUMGNRROUUPSJ-WUXMJOGZSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (E)-4-[2-(trifluoromethyl)phenyl]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

Related Compounds

1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl hex-2-enoate
CID 3828590
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
CID 134963166
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate?
The IUPAC name of benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate (CID 168869791) is benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate.
What is the SMILES notation for benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate?
The canonical SMILES for benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate is O=C(/C=C/Cc1ccccc1C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate?
The InChIKey is SQUMGNRROUUPSJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H15F3O2/c19-18(20,21)16-11-5-4-9-15(16)10-6-12-17(22)23-13-14-7-2-1-3-8-14/h1-9,11-12H,10,13H2/b12-6+.
What are the key properties of benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate?
benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate has a molecular weight of 320.31 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-[2-(trifluoromethyl)phenyl]but-2-enoate is sourced from PubChem (CID 168869791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).