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

C21H18N2O6 — CID 7537426

IUPACmethyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)/C(C#N)=C/c1cccc(OC)c1
InChIInChI=1S/C21H18N2O6/c1-27-16-7-5-6-14(11-16)10-15(12-22)20(25)29-13-19(24)23-18-9-4-3-8-17(18)21(26)28-2/h3-11H,13H2,1-2H3,(H,23,24)/b15-10+
InChIKeyLBPVMAJUOWCLDK-XNTDXEJSSA-N
MW394.38 g/mol
LogP2.57
Rot. Bonds7

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

methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 7537426) 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-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID7537426
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namemethyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)/C(C#N)=C/c1cccc(OC)c1
InChIInChI=1S/C21H18N2O6/c1-27-16-7-5-6-14(11-16)10-15(12-22)20(25)29-13-19(24)23-18-9-4-3-8-17(18)21(26)28-2/h3-11H,13H2,1-2H3,(H,23,24)/b15-10+
InChIKeyLBPVMAJUOWCLDK-XNTDXEJSSA-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'}

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Related Compounds

methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8740107
dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2375601
[2-(3-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537384
[2-(4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537443
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537445
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8884432
methyl 2-[[(E)-2-cyano-3-[3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2377602
[2-(2-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018695
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 7537426) is methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)/C(C#N)=C/c1cccc(OC)c1.
What is the InChIKey of methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is LBPVMAJUOWCLDK-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-27-16-7-5-6-14(11-16)10-15(12-22)20(25)29-13-19(24)23-18-9-4-3-8-17(18)21(26)28-2/h3-11H,13H2,1-2H3,(H,23,24)/b15-10+.
What are the key properties of methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
methyl 2-[[2-[(E)-2-cyano-3-(3-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-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7537426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).