[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C18H15FN2O4 — CID 7914466

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESN#C/C(=C\c1ccco1)C(=O)OCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O4/c19-15-5-3-13(4-6-15)7-8-21-17(22)12-25-18(23)14(11-20)10-16-2-1-9-24-16/h1-6,9-10H,7-8,12H2,(H,21,22)/b14-10+
InChIKeyYSHAHLBWRMQICA-GXDHUFHOSA-N
MW342.33 g/mol
LogP2.23
Rot. Bonds7

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7914466) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7914466
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESN#C/C(=C\c1ccco1)C(=O)OCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O4/c19-15-5-3-13(4-6-15)7-8-21-17(22)12-25-18(23)14(11-20)10-16-2-1-9-24-16/h1-6,9-10H,7-8,12H2,(H,21,22)/b14-10+
InChIKeyYSHAHLBWRMQICA-GXDHUFHOSA-N
XLogP2.23
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560226
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914514
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914705
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915265
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
(E)-2-(4-fluorobenzoyl)-3-(furan-2-yl)prop-2-enenitrile
CID 9337840
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7700192
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560260
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914692
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 7863944

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7914466) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is N#C/C(=C\c1ccco1)C(=O)OCC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is YSHAHLBWRMQICA-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15FN2O4/c19-15-5-3-13(4-6-15)7-8-21-17(22)12-25-18(23)14(11-20)10-16-2-1-9-24-16/h1-6,9-10H,7-8,12H2,(H,21,22)/b14-10+.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 342.33 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7914466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).