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

C21H28N4O — CID 127041796

IUPAC(1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(C)CC
InChIInChI=1S/C21H28N4O/c1-5-17(3)24-15-13-22-20(24)10-8-7-9-19(26)11-12-21-23-14-16-25(21)18(4)6-2/h7-18H,5-6H2,1-4H3/b9-7+,10-8+,12-11+
InChIKeyLMAUTECXBPTNJI-KPZFFMOESA-N
MW352.48 g/mol
LogP4.87
Rot. Bonds9

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

(1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one (PubChem CID 127041796) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one
PubChem CID127041796
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(C)CC
InChIInChI=1S/C21H28N4O/c1-5-17(3)24-15-13-22-20(24)10-8-7-9-19(26)11-12-21-23-14-16-25(21)18(4)6-2/h7-18H,5-6H2,1-4H3/b9-7+,10-8+,12-11+
InChIKeyLMAUTECXBPTNJI-KPZFFMOESA-N
XLogP4.87
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.87
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-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one (CID 127041796) is (1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one is CCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(C)CC.
What is the InChIKey of (1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The InChIKey is LMAUTECXBPTNJI-KPZFFMOESA-N. The full InChI is InChI=1S/C21H28N4O/c1-5-17(3)24-15-13-22-20(24)10-8-7-9-19(26)11-12-21-23-14-16-25(21)18(4)6-2/h7-18H,5-6H2,1-4H3/b9-7+,10-8+,12-11+.
What are the key properties of (1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one has a molecular weight of 352.48 g/mol, XLogP of 4.87, 9 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-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127041796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).