(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide

C18H13F3N2O4 — CID 51146117

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13F3N2O4/c19-11-3-4-12(18(21)17(11)20)23-16(25)8-22-15(24)6-2-10-1-5-13-14(7-10)27-9-26-13/h1-7H,8-9H2,(H,22,24)(H,23,25)/b6-2+
InChIKeyHOVYSSUQKMNVHF-QHHAFSJGSA-N
MW378.31 g/mol
LogP2.60
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide (PubChem CID 51146117) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
PubChem CID51146117
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13F3N2O4/c19-11-3-4-12(18(21)17(11)20)23-16(25)8-22-15(24)6-2-10-1-5-13-14(7-10)27-9-26-13/h1-7H,8-9H2,(H,22,24)(H,23,25)/b6-2+
InChIKeyHOVYSSUQKMNVHF-QHHAFSJGSA-N
XLogP2.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 4845144
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide
CID 9440734
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 16574669
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111843728
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9301176
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide (CID 51146117) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The InChIKey is HOVYSSUQKMNVHF-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c19-11-3-4-12(18(21)17(11)20)23-16(25)8-22-15(24)6-2-10-1-5-13-14(7-10)27-9-26-13/h1-7H,8-9H2,(H,22,24)(H,23,25)/b6-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide has a molecular weight of 378.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 51146117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).