methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

C21H18N2O6 — CID 2516666

IUPACmethyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIInChI=1S/C21H18N2O6/c1-27-16-9-7-14(8-10-16)11-15(12-22)20(25)29-13-19(24)23-18-6-4-3-5-17(18)21(26)28-2/h3-11H,13H2,1-2H3,(H,23,24)/b15-11+
InChIKeyRJAUQBUGTMFORL-RVDMUPIBSA-N
MW394.38 g/mol
LogP2.57
Rot. Bonds7

About methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 2516666) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID2516666
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namemethyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIInChI=1S/C21H18N2O6/c1-27-16-9-7-14(8-10-16)11-15(12-22)20(25)29-13-19(24)23-18-6-4-3-5-17(18)21(26)28-2/h3-11H,13H2,1-2H3,(H,23,24)/b15-11+
InChIKeyRJAUQBUGTMFORL-RVDMUPIBSA-N
XLogP2.57
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate 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

methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7537426
[2-(2-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018695
dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2375601
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2381802
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018739
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506245
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093
[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4595087
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868289

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 2516666) is methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is RJAUQBUGTMFORL-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-27-16-9-7-14(8-10-16)11-15(12-22)20(25)29-13-19(24)23-18-6-4-3-5-17(18)21(26)28-2/h3-11H,13H2,1-2H3,(H,23,24)/b15-11+.
What are the key properties of methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 394.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 2516666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).