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

C17H22N4O — CID 122177387

IUPAC(1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCC
InChIInChI=1S/C17H22N4O/c1-3-11-20-13-9-18-16(20)7-5-15(22)6-8-17-19-10-14-21(17)12-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3/b7-5+,8-6+
InChIKeyYAGPDZMKRYOURD-KQQUZDAGSA-N
MW298.39 g/mol
LogP3.20
Rot. Bonds8

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

(1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 122177387) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID122177387
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCC
InChIInChI=1S/C17H22N4O/c1-3-11-20-13-9-18-16(20)7-5-15(22)6-8-17-19-10-14-21(17)12-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3/b7-5+,8-6+
InChIKeyYAGPDZMKRYOURD-KQQUZDAGSA-N
XLogP3.20
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.20
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-propylimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one (CID 122177387) is (1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one is CCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCC.
What is the InChIKey of (1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is YAGPDZMKRYOURD-KQQUZDAGSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-11-20-13-9-18-16(20)7-5-15(22)6-8-17-19-10-14-21(17)12-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 298.39 g/mol, XLogP of 3.20, 8 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-propylimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).