[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C22H20FN3O5 — CID 4876523

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=C(C#N)C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN3O5/c1-26(13-20(27)25-18-7-5-17(23)6-8-18)21(28)14-31-22(29)16(12-24)11-15-3-9-19(30-2)10-4-15/h3-11H,13-14H2,1-2H3,(H,25,27)
InChIKeyGHPJTKOQKWMPKD-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.38
Rot. Bonds8

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 4876523) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID4876523
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=C(C#N)C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN3O5/c1-26(13-20(27)25-18-7-5-17(23)6-8-18)21(28)14-31-22(29)16(12-24)11-15-3-9-19(30-2)10-4-15/h3-11H,13-14H2,1-2H3,(H,25,27)
InChIKeyGHPJTKOQKWMPKD-UHFFFAOYSA-N
XLogP2.38
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate 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-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537251
(4-fluorophenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506235
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2381802
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809191
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868264
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784610
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175
2-[[2-(4-methoxyphenoxy)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 7719333
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9416737
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 4876523) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=C(C#N)C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is GHPJTKOQKWMPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-26(13-20(27)25-18-7-5-17(23)6-8-18)21(28)14-31-22(29)16(12-24)11-15-3-9-19(30-2)10-4-15/h3-11H,13-14H2,1-2H3,(H,25,27).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 425.42 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4876523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).