[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C23H25FN2O6 — CID 35698438

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C23H25FN2O6/c1-29-19-13-16(14-20(30-2)23(19)31-3)9-10-22(28)32-15-21(27)26(12-6-11-25)18-8-5-4-7-17(18)24/h4-5,7-8,13-14H,6,9-10,12,15H2,1-3H3
InChIKeyYCFMHIGVGONIPW-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.27
Rot. Bonds11

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 35698438) has the molecular formula C23H25FN2O6 and a molecular weight of 444.46 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID35698438
Molecular FormulaC23H25FN2O6
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C23H25FN2O6/c1-29-19-13-16(14-20(30-2)23(19)31-3)9-10-22(28)32-15-21(27)26(12-6-11-25)18-8-5-4-7-17(18)24/h4-5,7-8,13-14H,6,9-10,12,15H2,1-3H3
InChIKeyYCFMHIGVGONIPW-UHFFFAOYSA-N
XLogP3.27
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 29199994
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 42966013
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 35617640
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42976664
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42966407
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 4795045
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966211
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 35697230
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 7809639

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 35698438) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)cc(OC)c1OC.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is YCFMHIGVGONIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O6/c1-29-19-13-16(14-20(30-2)23(19)31-3)9-10-22(28)32-15-21(27)26(12-6-11-25)18-8-5-4-7-17(18)24/h4-5,7-8,13-14H,6,9-10,12,15H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 444.46 g/mol, XLogP of 3.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 35698438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).