2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

C29H26F3NO3 — CID 163644792

IUPAC2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)c1ccc(C(C#N)(C(=O)OCCc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H26F3NO3/c1-27(2,3)21-13-15-22(16-14-21)28(19-33,26(35)36-18-17-20-9-5-4-6-10-20)25(34)23-11-7-8-12-24(23)29(30,31)32/h4-16H,17-18H2,1-3H3
InChIKeyIHIHJLMSUQTFMY-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.43
Rot. Bonds7

About 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 163644792) has the molecular formula C29H26F3NO3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Name2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID163644792
Molecular FormulaC29H26F3NO3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)c1ccc(C(C#N)(C(=O)OCCc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H26F3NO3/c1-27(2,3)21-13-15-22(16-14-21)28(19-33,26(35)36-18-17-20-9-5-4-6-10-20)25(34)23-11-7-8-12-24(23)29(30,31)32/h4-16H,17-18H2,1-3H3
InChIKeyIHIHJLMSUQTFMY-UHFFFAOYSA-N
XLogP6.43
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate 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-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (CID 163644792) is 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is CC(C)(C)c1ccc(C(C#N)(C(=O)OCCc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is IHIHJLMSUQTFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3/c1-27(2,3)21-13-15-22(16-14-21)28(19-33,26(35)36-18-17-20-9-5-4-6-10-20)25(34)23-11-7-8-12-24(23)29(30,31)32/h4-16H,17-18H2,1-3H3.
What are the key properties of 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 493.53 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 163644792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).