ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate

C18H22N2O2 — CID 143066317

IUPACethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate
SMILESC=C/C=C(\C)CN1C=NC(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C18H22N2O2/c1-4-9-14(3)12-20-13-19-16(18(21)22-5-2)17(20)15-10-7-6-8-11-15/h4,6-11,13,16-17H,1,5,12H2,2-3H3/b14-9+
InChIKeyCAGBJZSUKJKONT-NTEUORMPSA-N
MW298.39 g/mol
LogP3.14
Rot. Bonds6

About ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate

ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate (PubChem CID 143066317) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate
PubChem CID143066317
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate
SMILESC=C/C=C(\C)CN1C=NC(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C18H22N2O2/c1-4-9-14(3)12-20-13-19-16(18(21)22-5-2)17(20)15-10-7-6-8-11-15/h4,6-11,13,16-17H,1,5,12H2,2-3H3/b14-9+
InChIKeyCAGBJZSUKJKONT-NTEUORMPSA-N
XLogP3.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate (CID 143066317) is ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate is C=C/C=C(\C)CN1C=NC(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate?
The InChIKey is CAGBJZSUKJKONT-NTEUORMPSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-9-14(3)12-20-13-19-16(18(21)22-5-2)17(20)15-10-7-6-8-11-15/h4,6-11,13,16-17H,1,5,12H2,2-3H3/b14-9+.
What are the key properties of ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate?
ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 143066317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).