(1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one

C23H32N4O — CID 127039884

IUPAC(1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCCCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(C)CCC
InChIInChI=1S/C23H32N4O/c1-5-9-19(3)26-17-15-24-22(26)12-8-7-11-21(28)13-14-23-25-16-18-27(23)20(4)10-6-2/h7-8,11-20H,5-6,9-10H2,1-4H3/b11-7+,12-8+,14-13+
InChIKeyHGGGSWYRMBTKSO-ZHHAIUQESA-N
MW380.54 g/mol
LogP5.65
Rot. Bonds11

About (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one (PubChem CID 127039884) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one
PubChem CID127039884
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name(1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCCCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(C)CCC
InChIInChI=1S/C23H32N4O/c1-5-9-19(3)26-17-15-24-22(26)12-8-7-11-21(28)13-14-23-25-16-18-27(23)20(4)10-6-2/h7-8,11-20H,5-6,9-10H2,1-4H3/b11-7+,12-8+,14-13+
InChIKeyHGGGSWYRMBTKSO-ZHHAIUQESA-N
XLogP5.65
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one (CID 127039884) is (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one is CCCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(C)CCC.
What is the InChIKey of (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The InChIKey is HGGGSWYRMBTKSO-ZHHAIUQESA-N. The full InChI is InChI=1S/C23H32N4O/c1-5-9-19(3)26-17-15-24-22(26)12-8-7-11-21(28)13-14-23-25-16-18-27(23)20(4)10-6-2/h7-8,11-20H,5-6,9-10H2,1-4H3/b11-7+,12-8+,14-13+.
What are the key properties of (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one has a molecular weight of 380.54 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127039884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).