[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C24H18F3NO3 — CID 29142790

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H18F3NO3/c25-24(26,27)19-10-6-7-17(15-19)13-14-23(30)31-16-22(29)28-21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-15H,16H2,(H,28,29)/b14-13+
InChIKeyJVEXJOSRGZMMJI-BUHFOSPRSA-N
MW425.41 g/mol
LogP5.57
Rot. Bonds6

About [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 29142790) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID29142790
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H18F3NO3/c25-24(26,27)19-10-6-7-17(15-19)13-14-23(30)31-16-22(29)28-21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-15H,16H2,(H,28,29)/b14-13+
InChIKeyJVEXJOSRGZMMJI-BUHFOSPRSA-N
XLogP5.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4787169
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212353
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29141588
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764724
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364521
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364518
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967768
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
[2-oxo-2-(2-phenylanilino)ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4604786
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223777

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 29142790) is [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is JVEXJOSRGZMMJI-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H18F3NO3/c25-24(26,27)19-10-6-7-17(15-19)13-14-23(30)31-16-22(29)28-21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-15H,16H2,(H,28,29)/b14-13+.
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 425.41 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 29142790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).