[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C22H16F3NO3 — CID 2362615

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc2ccccc12
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)17-8-3-5-15(13-17)11-12-21(28)29-14-20(27)26-19-10-4-7-16-6-1-2-9-18(16)19/h1-13H,14H2,(H,26,27)/b12-11+
InChIKeyZMCVIIYOGMMSNK-VAWYXSNFSA-N
MW399.37 g/mol
LogP5.05
Rot. Bonds5

About [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2362615) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2362615
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc2ccccc12
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)17-8-3-5-15(13-17)11-12-21(28)29-14-20(27)26-19-10-4-7-16-6-1-2-9-18(16)19/h1-13H,14H2,(H,26,27)/b12-11+
InChIKeyZMCVIIYOGMMSNK-VAWYXSNFSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.05
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-(Naphthalen-1-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2338108
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347804
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2445406
(E)-2-((2,3-dimethylphenyl)amino)-2-oxoethyl 3-(4-fluorophenyl)acrylate
CID 724413
methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850921
[2-(Naphthalen-1-ylamino)-2-oxoethyl] propanoate
CID 2352930
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] naphthalene-2-carboxylate
CID 4803357
2,2,3,3-Tetrafluoropropyl 4-(1-naphthylamino)-4-oxo-2-butenoate
CID 27055413
Ethyl 4-(1-naphthylamino)-4-oxo-2-butenoate
CID 1724776
Acetamide, N-(1-naphthyl)-2-acetoxy-
CID 531950

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 2362615) is [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ZMCVIIYOGMMSNK-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H16F3NO3/c23-22(24,25)17-8-3-5-15(13-17)11-12-21(28)29-14-20(27)26-19-10-4-7-16-6-1-2-9-18(16)19/h1-13H,14H2,(H,26,27)/b12-11+.
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 399.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2362615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).