(E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

C22H18N4O8 — CID 11431243

IUPAC(E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H18N4O8/c23-9-13(3-11-5-15(27)19(31)16(28)6-11)21(33)25-1-2-26-22(34)14(10-24)4-12-7-17(29)20(32)18(30)8-12/h3-8,27-32H,1-2H2,(H,25,33)(H,26,34)/b13-3+,14-4+
InChIKeyHNNRQKZDCHTOHJ-NPJRDEIVSA-N
MW466.41 g/mol
LogP0.67
Rot. Bonds7

About (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (PubChem CID 11431243) has the molecular formula C22H18N4O8 and a molecular weight of 466.41 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
PubChem CID11431243
Molecular FormulaC22H18N4O8
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC Name(E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H18N4O8/c23-9-13(3-11-5-15(27)19(31)16(28)6-11)21(33)25-1-2-26-22(34)14(10-24)4-12-7-17(29)20(32)18(30)8-12/h3-8,27-32H,1-2H2,(H,25,33)(H,26,34)/b13-3+,14-4+
InChIKeyHNNRQKZDCHTOHJ-NPJRDEIVSA-N
XLogP0.67
TPSA227.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 50.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (CID 11431243) is (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The InChIKey is HNNRQKZDCHTOHJ-NPJRDEIVSA-N. The full InChI is InChI=1S/C22H18N4O8/c23-9-13(3-11-5-15(27)19(31)16(28)6-11)21(33)25-1-2-26-22(34)14(10-24)4-12-7-17(29)20(32)18(30)8-12/h3-8,27-32H,1-2H2,(H,25,33)(H,26,34)/b13-3+,14-4+.
What are the key properties of (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide has a molecular weight of 466.41 g/mol, XLogP of 0.67, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 11431243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).