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

C23H20N4O6 — CID 5329255

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
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H20N4O6/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/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8+,17-9+
InChIKeyZHOKHSGWBNPFQU-GONBZBRSSA-N
MW448.44 g/mol
LogP1.65
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

(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 5329255) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 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.

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
PubChem CID5329255
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
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
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H20N4O6/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/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8+,17-9+
InChIKeyZHOKHSGWBNPFQU-GONBZBRSSA-N
XLogP1.65
TPSA186.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 51.65
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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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?
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 (CID 5329255) 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.
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?
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 is 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?
The InChIKey is ZHOKHSGWBNPFQU-GONBZBRSSA-N. The full InChI is InChI=1S/C23H20N4O6/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/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/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?
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 448.44 g/mol, XLogP of 1.65, 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 is sourced from PubChem (CID 5329255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).