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

C15H18N4O — CID 122177386

IUPAC(1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CC
InChIInChI=1S/C15H18N4O/c1-3-18-11-9-16-14(18)7-5-13(20)6-8-15-17-10-12-19(15)4-2/h5-12H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyFIAWBKVVSYZYOI-KQQUZDAGSA-N
MW270.34 g/mol
LogP2.42
Rot. Bonds6

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

(1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 122177386) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID122177386
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CC
InChIInChI=1S/C15H18N4O/c1-3-18-11-9-16-14(18)7-5-13(20)6-8-15-17-10-12-19(15)4-2/h5-12H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyFIAWBKVVSYZYOI-KQQUZDAGSA-N
XLogP2.42
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.42
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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Related Compounds

(1E,4E)-1,5-bis(1-propan-2-ylimidazol-2-yl)penta-1,4-dien-3-one
CID 76311141
(2E,6E)-2,6-bis[(1-methylimidazol-2-yl)methylidene]cyclohexan-1-one
CID 49866293
(3E,5E)-1-methyl-3,5-bis[(1-methylimidazol-2-yl)methylidene]piperidin-4-one
CID 49866294
(1E,4E)-1,5-bis(1-methylimidazol-2-yl)penta-1,4-dien-3-one
CID 76311140
(1E,4E)-1,5-bis[1-(2-methylpropyl)imidazol-2-yl]penta-1,4-dien-3-one
CID 76318343
(3E,5E)-3,5-bis[(1-butan-2-ylimidazol-2-yl)methylidene]-1-methylpiperidin-4-one
CID 76318345
(2E,6E)-2,6-bis[[1-(2-methylpropyl)imidazol-2-yl]methylidene]cyclohexan-1-one
CID 76318353
(2E,6E)-2,6-bis[(1-propan-2-ylimidazol-2-yl)methylidene]cyclohexan-1-one
CID 76322035
(3E,5E)-1-methyl-3,5-bis[(1-propan-2-ylimidazol-2-yl)methylidene]piperidin-4-one
CID 76325648
(2E,6E)-2,6-bis[(1-butan-2-ylimidazol-2-yl)methylidene]cyclohexan-1-one
CID 76325656
(1E,4E)-1,5-bis(1-butan-2-ylimidazol-2-yl)penta-1,4-dien-3-one
CID 76336485
(1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one
CID 122177387

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one (CID 122177386) is (1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one is CCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CC.
What is the InChIKey of (1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is FIAWBKVVSYZYOI-KQQUZDAGSA-N. The full InChI is InChI=1S/C15H18N4O/c1-3-18-11-9-16-14(18)7-5-13(20)6-8-15-17-10-12-19(15)4-2/h5-12H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 270.34 g/mol, XLogP of 2.42, 6 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-ethylimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).