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

C22H20N4O6 — CID 108818651

IUPACdimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N/C=C(/C#N)C(=O)Nc2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C22H20N4O6/c1-13(27)25-16-5-7-17(8-6-16)26-20(28)15(11-23)12-24-19-10-14(21(29)31-2)4-9-18(19)22(30)32-3/h4-10,12,24H,1-3H3,(H,25,27)(H,26,28)/b15-12-
InChIKeyFIHDQIVVHCZLGW-QINSGFPZSA-N
MW436.42 g/mol
LogP2.68
Rot. Bonds7

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

dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108818651) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
PubChem CID108818651
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Namedimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N/C=C(/C#N)C(=O)Nc2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C22H20N4O6/c1-13(27)25-16-5-7-17(8-6-16)26-20(28)15(11-23)12-24-19-10-14(21(29)31-2)4-9-18(19)22(30)32-3/h4-10,12,24H,1-3H3,(H,25,27)(H,26,28)/b15-12-
InChIKeyFIHDQIVVHCZLGW-QINSGFPZSA-N
XLogP2.68
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
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)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108828530
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108818475
dimethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108837069
methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108860971
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate (CID 108818651) is dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-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(NC(C)=O)cc2)c1.
What is the InChIKey of dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is FIHDQIVVHCZLGW-QINSGFPZSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-13(27)25-16-5-7-17(8-6-16)26-20(28)15(11-23)12-24-19-10-14(21(29)31-2)4-9-18(19)22(30)32-3/h4-10,12,24H,1-3H3,(H,25,27)(H,26,28)/b15-12-.
What are the key properties of dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 436.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108818651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).