[2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C21H18FNO4 — CID 8567365

IUPAC[2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESC=CCN(C(=O)COC(=O)c1oc2ccc(F)cc2c1C)c1ccccc1
InChIInChI=1S/C21H18FNO4/c1-3-11-23(16-7-5-4-6-8-16)19(24)13-26-21(25)20-14(2)17-12-15(22)9-10-18(17)27-20/h3-10,12H,1,11,13H2,2H3
InChIKeyIMXZDKDYDOUPGZ-UHFFFAOYSA-N
MW367.38 g/mol
LogP4.26
Rot. Bonds6

About [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8567365) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8567365
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESC=CCN(C(=O)COC(=O)c1oc2ccc(F)cc2c1C)c1ccccc1
InChIInChI=1S/C21H18FNO4/c1-3-11-23(16-7-5-4-6-8-16)19(24)13-26-21(25)20-14(2)17-12-15(22)9-10-18(17)27-20/h3-10,12H,1,11,13H2,2H3
InChIKeyIMXZDKDYDOUPGZ-UHFFFAOYSA-N
XLogP4.26
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506388
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7995434
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825442
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577361
[2-oxo-2-(N-prop-2-enylanilino)ethyl] naphthalene-1-carboxylate
CID 9290194
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43026736
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 41460242
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxyacetic acid
CID 60708400
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8640252
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950502

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8567365) is [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is C=CCN(C(=O)COC(=O)c1oc2ccc(F)cc2c1C)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IMXZDKDYDOUPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-3-11-23(16-7-5-4-6-8-16)19(24)13-26-21(25)20-14(2)17-12-15(22)9-10-18(17)27-20/h3-10,12H,1,11,13H2,2H3.
What are the key properties of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8567365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).