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

C21H30N4O — CID 122177393

IUPAC(1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCC(CC)n1ccnc1/C=C/C(=O)/C=C/c1nccn1C(CC)CC
InChIInChI=1S/C21H30N4O/c1-5-17(6-2)24-15-13-22-20(24)11-9-19(26)10-12-21-23-14-16-25(21)18(7-3)8-4/h9-18H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeyRLMGRSIDHSXPAL-WGDLNXRISA-N
MW354.50 g/mol
LogP5.10
Rot. Bonds10

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

(1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 122177393) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID122177393
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCC(CC)n1ccnc1/C=C/C(=O)/C=C/c1nccn1C(CC)CC
InChIInChI=1S/C21H30N4O/c1-5-17(6-2)24-15-13-22-20(24)11-9-19(26)10-12-21-23-14-16-25(21)18(7-3)8-4/h9-18H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeyRLMGRSIDHSXPAL-WGDLNXRISA-N
XLogP5.10
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 55.10
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-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one (CID 122177393) is (1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one is CCC(CC)n1ccnc1/C=C/C(=O)/C=C/c1nccn1C(CC)CC.
What is the InChIKey of (1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is RLMGRSIDHSXPAL-WGDLNXRISA-N. The full InChI is InChI=1S/C21H30N4O/c1-5-17(6-2)24-15-13-22-20(24)11-9-19(26)10-12-21-23-14-16-25(21)18(7-3)8-4/h9-18H,5-8H2,1-4H3/b11-9+,12-10+.
What are the key properties of (1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 354.50 g/mol, XLogP of 5.10, 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-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).