(1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one

C19H26N4O — CID 122177388

IUPAC(1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCCC
InChIInChI=1S/C19H26N4O/c1-3-5-13-22-15-11-20-18(22)9-7-17(24)8-10-19-21-12-16-23(19)14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3/b9-7+,10-8+
InChIKeyTXQWFPURZWNAMG-FIFLTTCUSA-N
MW326.44 g/mol
LogP3.98
Rot. Bonds10

About (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 122177388) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID122177388
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCCC
InChIInChI=1S/C19H26N4O/c1-3-5-13-22-15-11-20-18(22)9-7-17(24)8-10-19-21-12-16-23(19)14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3/b9-7+,10-8+
InChIKeyTXQWFPURZWNAMG-FIFLTTCUSA-N
XLogP3.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one (CID 122177388) is (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one is CCCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCCC.
What is the InChIKey of (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is TXQWFPURZWNAMG-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H26N4O/c1-3-5-13-22-15-11-20-18(22)9-7-17(24)8-10-19-21-12-16-23(19)14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3/b9-7+,10-8+.
What are the key properties of (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 326.44 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).