1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid

C19H28N2O3 — CID 174146488

IUPAC1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid
SMILESC=CC(=O)C(=O)O.CC(C)(C)N1CN(C(C)(C)C)c2ccccc21
InChIInChI=1S/C15H24N2.C4H4O3/c1-14(2,3)16-11-17(15(4,5)6)13-10-8-7-9-12(13)16;1-2-3(5)4(6)7/h7-10H,11H2,1-6H3;2H,1H2,(H,6,7)
InChIKeyXFLXYQVLCBEWNL-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.69
Rot. Bonds2

About 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid

1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid (PubChem CID 174146488) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid.

Molecular Properties

Compound Name1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid
PubChem CID174146488
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid
SMILESC=CC(=O)C(=O)O.CC(C)(C)N1CN(C(C)(C)C)c2ccccc21
InChIInChI=1S/C15H24N2.C4H4O3/c1-14(2,3)16-11-17(15(4,5)6)13-10-8-7-9-12(13)16;1-2-3(5)4(6)7/h7-10H,11H2,1-6H3;2H,1H2,(H,6,7)
InChIKeyXFLXYQVLCBEWNL-UHFFFAOYSA-N
XLogP3.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid?
The IUPAC name of 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid (CID 174146488) is 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid.
What is the SMILES notation for 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid?
The canonical SMILES for 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid is C=CC(=O)C(=O)O.CC(C)(C)N1CN(C(C)(C)C)c2ccccc21.
What is the InChIKey of 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid?
The InChIKey is XFLXYQVLCBEWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2.C4H4O3/c1-14(2,3)16-11-17(15(4,5)6)13-10-8-7-9-12(13)16;1-2-3(5)4(6)7/h7-10H,11H2,1-6H3;2H,1H2,(H,6,7).
What are the key properties of 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid?
1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2H-benzimidazole;2-oxobut-3-enoic acid is sourced from PubChem (CID 174146488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).