dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate

C21H19N3O6 — CID 108828530

IUPACdimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C21H19N3O6/c1-28-16-7-5-15(6-8-16)24-19(25)14(11-22)12-23-18-10-13(20(26)29-2)4-9-17(18)21(27)30-3/h4-10,12,23H,1-3H3,(H,24,25)/b14-12-
InChIKeyAHCKVFFNENGPNT-OWBHPGMISA-N
MW409.40 g/mol
LogP2.73
Rot. Bonds7

About dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108828530) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
PubChem CID108828530
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Namedimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C21H19N3O6/c1-28-16-7-5-15(6-8-16)24-19(25)14(11-22)12-23-18-10-13(20(26)29-2)4-9-17(18)21(27)30-3/h4-10,12,23H,1-3H3,(H,24,25)/b14-12-
InChIKeyAHCKVFFNENGPNT-OWBHPGMISA-N
XLogP2.73
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108818651
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108818475
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
dimethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108837069
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108815782
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828647
butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate (CID 108828530) is dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(N/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is AHCKVFFNENGPNT-OWBHPGMISA-N. The full InChI is InChI=1S/C21H19N3O6/c1-28-16-7-5-15(6-8-16)24-19(25)14(11-22)12-23-18-10-13(20(26)29-2)4-9-17(18)21(27)30-3/h4-10,12,23H,1-3H3,(H,24,25)/b14-12-.
What are the key properties of dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 409.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108828530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).