tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate

C23H21F6NO3 — CID 15458319

IUPACtert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H21F6NO3/c1-21(2,3)33-20(32)30-19(15-7-5-4-6-8-15)18(31)10-9-14-11-16(22(24,25)26)13-17(12-14)23(27,28)29/h4-13,19H,1-3H3,(H,30,32)/b10-9+
InChIKeyJDJUXEBWGNEEDT-MDZDMXLPSA-N
MW473.41 g/mol
LogP6.57
Rot. Bonds5

About tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate

tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate (PubChem CID 15458319) has the molecular formula C23H21F6NO3 and a molecular weight of 473.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate
PubChem CID15458319
Molecular FormulaC23H21F6NO3
Molecular Weight473.41 g/mol
Exact Mass473.14
IUPAC Nametert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H21F6NO3/c1-21(2,3)33-20(32)30-19(15-7-5-4-6-8-15)18(31)10-9-14-11-16(22(24,25)26)13-17(12-14)23(27,28)29/h4-13,19H,1-3H3,(H,30,32)/b10-9+
InChIKeyJDJUXEBWGNEEDT-MDZDMXLPSA-N
XLogP6.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate 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 tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate (CID 15458319) is tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate?
The InChIKey is JDJUXEBWGNEEDT-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H21F6NO3/c1-21(2,3)33-20(32)30-19(15-7-5-4-6-8-15)18(31)10-9-14-11-16(22(24,25)26)13-17(12-14)23(27,28)29/h4-13,19H,1-3H3,(H,30,32)/b10-9+.
What are the key properties of tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate?
tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate has a molecular weight of 473.41 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbut-3-enyl]carbamate is sourced from PubChem (CID 15458319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).