dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

C22H18N2O7 — CID 2375601

IUPACdimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)/C(C#N)=C\c2ccccc2)c1
InChIInChI=1S/C22H18N2O7/c1-29-20(26)15-8-9-17(22(28)30-2)18(11-15)24-19(25)13-31-21(27)16(12-23)10-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H,24,25)/b16-10-
InChIKeyNDGJIZILHUCJLQ-YBEGLDIGSA-N
MW422.39 g/mol
LogP2.35
Rot. Bonds7

About dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2375601) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2375601
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Namedimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)/C(C#N)=C\c2ccccc2)c1
InChIInChI=1S/C22H18N2O7/c1-29-20(26)15-8-9-17(22(28)30-2)18(11-15)24-19(25)13-31-21(27)16(12-23)10-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H,24,25)/b16-10-
InChIKeyNDGJIZILHUCJLQ-YBEGLDIGSA-N
XLogP2.35
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7537426
[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-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7834162
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4107951
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 2357989
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 5053352
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 2375601) is dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)/C(C#N)=C\c2ccccc2)c1.
What is the InChIKey of dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is NDGJIZILHUCJLQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-29-20(26)15-8-9-17(22(28)30-2)18(11-15)24-19(25)13-31-21(27)16(12-23)10-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H,24,25)/b16-10-.
What are the key properties of dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 422.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2375601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).