[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C24H20FN3O5 — CID 16534277

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1NC(=O)c1ccco1
InChIInChI=1S/C24H20FN3O5/c1-16-5-6-17(14-20(16)27-23(30)21-4-2-13-32-21)24(31)33-15-22(29)28(12-3-11-26)19-9-7-18(25)8-10-19/h2,4-10,13-14H,3,12,15H2,1H3,(H,27,30)
InChIKeyPVLCYLJSHIVPGQ-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.08
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 16534277) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID16534277
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1NC(=O)c1ccco1
InChIInChI=1S/C24H20FN3O5/c1-16-5-6-17(14-20(16)27-23(30)21-4-2-13-32-21)24(31)33-15-22(29)28(12-3-11-26)19-9-7-18(25)8-10-19/h2,4-10,13-14H,3,12,15H2,1H3,(H,27,30)
InChIKeyPVLCYLJSHIVPGQ-UHFFFAOYSA-N
XLogP4.08
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate with MolForge

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
(2-chloro-4-fluorophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534278
[2-(4-bromophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4801787
[2-(4-chlorophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4802237
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 16558938
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7544411

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 16534277) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1NC(=O)c1ccco1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is PVLCYLJSHIVPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-16-5-6-17(14-20(16)27-23(30)21-4-2-13-32-21)24(31)33-15-22(29)28(12-3-11-26)19-9-7-18(25)8-10-19/h2,4-10,13-14H,3,12,15H2,1H3,(H,27,30).
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 449.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 16534277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).