[2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate

C14H12F3NO4 — CID 134463316

IUPAC[2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO4/c1-8(2)13(21)22-7-11(19)18-12(20)9-3-5-10(6-4-9)14(15,16)17/h3-6H,1,7H2,2H3,(H,18,19,20)
InChIKeyWHZOUGWWRCTDIG-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.08
Rot. Bonds4

About [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate

[2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate (PubChem CID 134463316) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate
PubChem CID134463316
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name[2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO4/c1-8(2)13(21)22-7-11(19)18-12(20)9-3-5-10(6-4-9)14(15,16)17/h3-6H,1,7H2,2H3,(H,18,19,20)
InChIKeyWHZOUGWWRCTDIG-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate (CID 134463316) is [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate?
The InChIKey is WHZOUGWWRCTDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-8(2)13(21)22-7-11(19)18-12(20)9-3-5-10(6-4-9)14(15,16)17/h3-6H,1,7H2,2H3,(H,18,19,20).
What are the key properties of [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate?
[2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate has a molecular weight of 315.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134463316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).