[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

C26H23FN2O4 — CID 16514857

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c1
InChIInChI=1S/C26H23FN2O4/c1-19-6-4-7-20(16-19)17-32-24-9-3-2-8-23(24)26(31)33-18-25(30)29(15-5-14-28)22-12-10-21(27)11-13-22/h2-4,6-13,16H,5,15,17-18H2,1H3
InChIKeyYTLVOBGQRXLISZ-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.82
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (PubChem CID 16514857) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
PubChem CID16514857
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c1
InChIInChI=1S/C26H23FN2O4/c1-19-6-4-7-20(16-19)17-32-24-9-3-2-8-23(24)26(31)33-18-25(30)29(15-5-14-28)22-12-10-21(27)11-13-22/h2-4,6-13,16H,5,15,17-18H2,1H3
InChIKeyYTLVOBGQRXLISZ-UHFFFAOYSA-N
XLogP4.82
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519130
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284172
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997942
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7995434
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2108726
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
CID 33051733
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (CID 16514857) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is Cc1cccc(COc2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is YTLVOBGQRXLISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-19-6-4-7-20(16-19)17-32-24-9-3-2-8-23(24)26(31)33-18-25(30)29(15-5-14-28)22-12-10-21(27)11-13-22/h2-4,6-13,16H,5,15,17-18H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 446.48 g/mol, XLogP of 4.82, 9 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] 2-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 16514857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).