2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one

C18H19N3O — CID 163232697

IUPAC2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one
SMILESCC(C)(C)c1ccc(C2=NC(=Cc3ccc[nH]3)C(=O)N2)cc1
InChIInChI=1S/C18H19N3O/c1-18(2,3)13-8-6-12(7-9-13)16-20-15(17(22)21-16)11-14-5-4-10-19-14/h4-11,19H,1-3H3,(H,20,21,22)
InChIKeyKNKGJVNVLJITOS-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.23
Rot. Bonds2

About 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one

2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 163232697) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID163232697
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one
SMILESCC(C)(C)c1ccc(C2=NC(=Cc3ccc[nH]3)C(=O)N2)cc1
InChIInChI=1S/C18H19N3O/c1-18(2,3)13-8-6-12(7-9-13)16-20-15(17(22)21-16)11-14-5-4-10-19-14/h4-11,19H,1-3H3,(H,20,21,22)
InChIKeyKNKGJVNVLJITOS-UHFFFAOYSA-N
XLogP3.23
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one (CID 163232697) is 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one is CC(C)(C)c1ccc(C2=NC(=Cc3ccc[nH]3)C(=O)N2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is KNKGJVNVLJITOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-18(2,3)13-8-6-12(7-9-13)16-20-15(17(22)21-16)11-14-5-4-10-19-14/h4-11,19H,1-3H3,(H,20,21,22).
What are the key properties of 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one?
2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 293.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-(1H-pyrrol-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 163232697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).