[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C21H17FN2O4 — CID 7995434

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)oc2ccccc12
InChIInChI=1S/C21H17FN2O4/c1-14-17-5-2-3-6-18(17)28-20(14)21(26)27-13-19(25)24(12-4-11-23)16-9-7-15(22)8-10-16/h2-3,5-10H,4,12-13H2,1H3
InChIKeyZSEIWDZXBYRBCE-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.98
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7995434) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7995434
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)oc2ccccc12
InChIInChI=1S/C21H17FN2O4/c1-14-17-5-2-3-6-18(17)28-20(14)21(26)27-13-19(25)24(12-4-11-23)16-9-7-15(22)8-10-16/h2-3,5-10H,4,12-13H2,1H3
InChIKeyZSEIWDZXBYRBCE-UHFFFAOYSA-N
XLogP3.98
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284172
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506388
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567365
N-ethyl-N-(4-fluorophenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 33005199
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519130
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785476
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31958823
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 16535913

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 7995434) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)oc2ccccc12.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ZSEIWDZXBYRBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-14-17-5-2-3-6-18(17)28-20(14)21(26)27-13-19(25)24(12-4-11-23)16-9-7-15(22)8-10-16/h2-3,5-10H,4,12-13H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7995434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).