(1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one

C21H26N4O — CID 122177395

IUPAC(1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one
SMILESCC(C)=CCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CC=C(C)C
InChIInChI=1S/C21H26N4O/c1-17(2)9-13-24-15-11-22-20(24)7-5-19(26)6-8-21-23-12-16-25(21)14-10-18(3)4/h5-12,15-16H,13-14H2,1-4H3/b7-5+,8-6+
InChIKeyXALWDLBMNOQGCS-KQQUZDAGSA-N
MW350.47 g/mol
LogP4.31
Rot. Bonds8

About (1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one

(1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one (PubChem CID 122177395) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one
PubChem CID122177395
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one
SMILESCC(C)=CCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CC=C(C)C
InChIInChI=1S/C21H26N4O/c1-17(2)9-13-24-15-11-22-20(24)7-5-19(26)6-8-21-23-12-16-25(21)14-10-18(3)4/h5-12,15-16H,13-14H2,1-4H3/b7-5+,8-6+
InChIKeyXALWDLBMNOQGCS-KQQUZDAGSA-N
XLogP4.31
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one (CID 122177395) is (1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one is CC(C)=CCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CC=C(C)C.
What is the InChIKey of (1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one?
The InChIKey is XALWDLBMNOQGCS-KQQUZDAGSA-N. The full InChI is InChI=1S/C21H26N4O/c1-17(2)9-13-24-15-11-22-20(24)7-5-19(26)6-8-21-23-12-16-25(21)14-10-18(3)4/h5-12,15-16H,13-14H2,1-4H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one?
(1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one has a molecular weight of 350.47 g/mol, XLogP of 4.31, 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-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one is sourced from PubChem (CID 122177395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).