[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate

C18H19F3N2O6 — CID 8952331

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1OC
InChIInChI=1S/C18H19F3N2O6/c1-3-8-28-13-6-4-12(9-14(13)27-2)5-7-16(25)29-10-15(24)23-17(26)22-11-18(19,20)21/h3-7,9H,1,8,10-11H2,2H3,(H2,22,23,24,26)/b7-5+
InChIKeyCWKXJUUIUWKGJL-FNORWQNLSA-N
MW416.35 g/mol
LogP2.20
Rot. Bonds9

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 8952331) has the molecular formula C18H19F3N2O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID8952331
Molecular FormulaC18H19F3N2O6
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1OC
InChIInChI=1S/C18H19F3N2O6/c1-3-8-28-13-6-4-12(9-14(13)27-2)5-7-16(25)29-10-15(24)23-17(26)22-11-18(19,20)21/h3-7,9H,1,8,10-11H2,2H3,(H2,22,23,24,26)/b7-5+
InChIKeyCWKXJUUIUWKGJL-FNORWQNLSA-N
XLogP2.20
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680815
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318363
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495798
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753361
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2470172
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653888
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790967
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18289706
methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate
CID 36925807
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551870

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate (CID 8952331) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1OC.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is CWKXJUUIUWKGJL-FNORWQNLSA-N. The full InChI is InChI=1S/C18H19F3N2O6/c1-3-8-28-13-6-4-12(9-14(13)27-2)5-7-16(25)29-10-15(24)23-17(26)22-11-18(19,20)21/h3-7,9H,1,8,10-11H2,2H3,(H2,22,23,24,26)/b7-5+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 416.35 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8952331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).