[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C20H18N2O5 — CID 8664840

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(C#N)c2)cc(OC)c1
InChIInChI=1S/C20H18N2O5/c1-25-17-9-14(10-18(11-17)26-2)6-7-20(24)27-13-19(23)22-16-5-3-4-15(8-16)12-21/h3-11H,13H2,1-2H3,(H,22,23)/b7-6+
InChIKeyKMXUDDHTVJERGB-VOTSOKGWSA-N
MW366.37 g/mol
LogP2.77
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8664840) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8664840
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(C#N)c2)cc(OC)c1
InChIInChI=1S/C20H18N2O5/c1-25-17-9-14(10-18(11-17)26-2)6-7-20(24)27-13-19(23)22-16-5-3-4-15(8-16)12-21/h3-11H,13H2,1-2H3,(H,22,23)/b7-6+
InChIKeyKMXUDDHTVJERGB-VOTSOKGWSA-N
XLogP2.77
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)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-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297
N-(3-cyanophenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713816
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664810
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
[2-(3-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537384
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8664840) is [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(C#N)c2)cc(OC)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KMXUDDHTVJERGB-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-25-17-9-14(10-18(11-17)26-2)6-7-20(24)27-13-19(23)22-16-5-3-4-15(8-16)12-21/h3-11H,13H2,1-2H3,(H,22,23)/b7-6+.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 366.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8664840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).