ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate

C26H22N4O6 — CID 6304333

IUPACethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NC(=O)C(=O)Nc2ccc(/C=C(\C#N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C26H22N4O6/c1-3-35-25(33)19(15-27)13-17-5-9-21(10-6-17)29-23(31)24(32)30-22-11-7-18(8-12-22)14-20(16-28)26(34)36-4-2/h5-14H,3-4H2,1-2H3,(H,29,31)(H,30,32)/b19-13+,20-14+
InChIKeyNQLJCBXTFZAWOC-IWGRKNQJSA-N
MW486.48 g/mol
LogP3.20
Rot. Bonds8

About ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate (PubChem CID 6304333) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
PubChem CID6304333
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Nameethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NC(=O)C(=O)Nc2ccc(/C=C(\C#N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C26H22N4O6/c1-3-35-25(33)19(15-27)13-17-5-9-21(10-6-17)29-23(31)24(32)30-22-11-7-18(8-12-22)14-20(16-28)26(34)36-4-2/h5-14H,3-4H2,1-2H3,(H,29,31)(H,30,32)/b19-13+,20-14+
InChIKeyNQLJCBXTFZAWOC-IWGRKNQJSA-N
XLogP3.20
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
CID 22706785
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
CID 2384659
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 25331502
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate (CID 6304333) is ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(NC(=O)C(=O)Nc2ccc(/C=C(\C#N)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate?
The InChIKey is NQLJCBXTFZAWOC-IWGRKNQJSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-3-35-25(33)19(15-27)13-17-5-9-21(10-6-17)29-23(31)24(32)30-22-11-7-18(8-12-22)14-20(16-28)26(34)36-4-2/h5-14H,3-4H2,1-2H3,(H,29,31)(H,30,32)/b19-13+,20-14+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate has a molecular weight of 486.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 6304333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).