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

C20H15FN2O4 — CID 7284172

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cc2ccccc2o1)c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O4/c21-15-6-8-16(9-7-15)23(11-3-10-22)19(24)13-26-20(25)18-12-14-4-1-2-5-17(14)27-18/h1-2,4-9,12H,3,11,13H2
InChIKeyAKYPNBNWOIWWFE-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.68
Rot. Bonds6

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

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7284172) has the molecular formula C20H15FN2O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7284172
Molecular FormulaC20H15FN2O4
Molecular Weight366.35 g/mol
Exact Mass366.10
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cc2ccccc2o1)c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O4/c21-15-6-8-16(9-7-15)23(11-3-10-22)19(24)13-26-20(25)18-12-14-4-1-2-5-17(14)27-18/h1-2,4-9,12H,3,11,13H2
InChIKeyAKYPNBNWOIWWFE-UHFFFAOYSA-N
XLogP3.68
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7995434
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785476
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31958823
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 16535913
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 16558938
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16514857
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519130
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2640712
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7284172) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate is N#CCCN(C(=O)COC(=O)c1cc2ccccc2o1)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is AKYPNBNWOIWWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4/c21-15-6-8-16(9-7-15)23(11-3-10-22)19(24)13-26-20(25)18-12-14-4-1-2-5-17(14)27-18/h1-2,4-9,12H,3,11,13H2.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 366.35 g/mol, XLogP of 3.68, 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7284172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).