(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane

C25H26N4O6 — CID 143049818

IUPAC(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
SMILESCC.N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H20N4O6.C2H6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15;1-2/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33);1-2H3/b16-8+,17-9+;
InChIKeyCIPKKHNFHZTAMQ-VZBBRVKZSA-N
MW478.51 g/mol
LogP2.67
Rot. Bonds8

About (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane

(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane (PubChem CID 143049818) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
PubChem CID143049818
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
SMILESCC.N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H20N4O6.C2H6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15;1-2/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33);1-2H3/b16-8+,17-9+;
InChIKeyCIPKKHNFHZTAMQ-VZBBRVKZSA-N
XLogP2.67
TPSA186.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide
CID 122581209
(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 11577260
(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5329267
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
CID 11340416
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
CID 50989480
6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid
CID 76835658

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane (CID 143049818) is (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane.
What is the SMILES notation for (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane is CC.N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane?
The InChIKey is CIPKKHNFHZTAMQ-VZBBRVKZSA-N. The full InChI is InChI=1S/C23H20N4O6.C2H6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15;1-2/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33);1-2H3/b16-8+,17-9+;.
What are the key properties of (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane?
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane has a molecular weight of 478.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane is sourced from PubChem (CID 143049818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).