1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole

C21H26N2 — CID 142815100

IUPAC1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole
SMILESC=C/C(=C\C=C/C)c1nc(-c2ccccc2)n(CCCC)c1C
InChIInChI=1S/C21H26N2/c1-5-8-13-18(7-3)20-17(4)23(16-9-6-2)21(22-20)19-14-11-10-12-15-19/h5,7-8,10-15H,3,6,9,16H2,1-2,4H3/b8-5-,18-13+
InChIKeyCEFVBLWGHPZUQQ-OCXBCZNUSA-N
MW306.45 g/mol
LogP5.80
Rot. Bonds7

About 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole

1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole (PubChem CID 142815100) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole.

Molecular Properties

Compound Name1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole
PubChem CID142815100
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole
SMILESC=C/C(=C\C=C/C)c1nc(-c2ccccc2)n(CCCC)c1C
InChIInChI=1S/C21H26N2/c1-5-8-13-18(7-3)20-17(4)23(16-9-6-2)21(22-20)19-14-11-10-12-15-19/h5,7-8,10-15H,3,6,9,16H2,1-2,4H3/b8-5-,18-13+
InChIKeyCEFVBLWGHPZUQQ-OCXBCZNUSA-N
XLogP5.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole?
The IUPAC name of 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole (CID 142815100) is 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole.
What is the SMILES notation for 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole?
The canonical SMILES for 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole is C=C/C(=C\C=C/C)c1nc(-c2ccccc2)n(CCCC)c1C.
What is the InChIKey of 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole?
The InChIKey is CEFVBLWGHPZUQQ-OCXBCZNUSA-N. The full InChI is InChI=1S/C21H26N2/c1-5-8-13-18(7-3)20-17(4)23(16-9-6-2)21(22-20)19-14-11-10-12-15-19/h5,7-8,10-15H,3,6,9,16H2,1-2,4H3/b8-5-,18-13+.
What are the key properties of 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole?
1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole has a molecular weight of 306.45 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole is sourced from PubChem (CID 142815100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).