[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C20H16F2N2O4 — CID 7537734

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C20H16F2N2O4/c1-2-27-15-8-6-13(7-9-15)10-14(11-23)20(26)28-12-18(25)24-19-16(21)4-3-5-17(19)22/h3-10H,2,12H2,1H3,(H,24,25)/b14-10+
InChIKeyCESSIASKAZFUCO-GXDHUFHOSA-N
MW386.35 g/mol
LogP3.45
Rot. Bonds7

About [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 7537734) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID7537734
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C20H16F2N2O4/c1-2-27-15-8-6-13(7-9-15)10-14(11-23)20(26)28-12-18(25)24-19-16(21)4-3-5-17(19)22/h3-10H,2,12H2,1H3,(H,24,25)/b14-10+
InChIKeyCESSIASKAZFUCO-GXDHUFHOSA-N
XLogP3.45
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)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-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537715
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537510
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537484
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537749
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560226
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884498
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337040

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 7537734) is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2c(F)cccc2F)cc1.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is CESSIASKAZFUCO-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-2-27-15-8-6-13(7-9-15)10-14(11-23)20(26)28-12-18(25)24-19-16(21)4-3-5-17(19)22/h3-10H,2,12H2,1H3,(H,24,25)/b14-10+.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 386.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7537734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).