(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C26H26N4O6 — CID 5329260

IUPAC(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C26H26N4O6/c27-15-19(11-17-5-7-21(31)23(33)13-17)25(35)29-9-3-1-2-4-10-30-26(36)20(16-28)12-18-6-8-22(32)24(34)14-18/h5-8,11-14,31-34H,1-4,9-10H2,(H,29,35)(H,30,36)/b19-11+,20-12+
InChIKeyWDXFBHIKHUGEOU-AYKLPDECSA-N
MW490.52 g/mol
LogP2.82
Rot. Bonds11

About (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 5329260) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID5329260
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C26H26N4O6/c27-15-19(11-17-5-7-21(31)23(33)13-17)25(35)29-9-3-1-2-4-10-30-26(36)20(16-28)12-18-6-8-22(32)24(34)14-18/h5-8,11-14,31-34H,1-4,9-10H2,(H,29,35)(H,30,36)/b19-11+,20-12+
InChIKeyWDXFBHIKHUGEOU-AYKLPDECSA-N
XLogP2.82
TPSA186.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 52.82
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-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 5329260) is (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is WDXFBHIKHUGEOU-AYKLPDECSA-N. The full InChI is InChI=1S/C26H26N4O6/c27-15-19(11-17-5-7-21(31)23(33)13-17)25(35)29-9-3-1-2-4-10-30-26(36)20(16-28)12-18-6-8-22(32)24(34)14-18/h5-8,11-14,31-34H,1-4,9-10H2,(H,29,35)(H,30,36)/b19-11+,20-12+.
What are the key properties of (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 490.52 g/mol, XLogP of 2.82, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5329260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).