2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid

C15H18N2O3 — CID 77102171

IUPAC2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid
SMILESCCC(=CCn1c(=O)n(CC)c2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-11(14(18)19)9-10-17-13-8-6-5-7-12(13)16(4-2)15(17)20/h5-9H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyXREIDIFCZOERCU-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.24
Rot. Bonds5

About 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid

2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid (PubChem CID 77102171) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid
PubChem CID77102171
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid
SMILESCCC(=CCn1c(=O)n(CC)c2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-11(14(18)19)9-10-17-13-8-6-5-7-12(13)16(4-2)15(17)20/h5-9H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyXREIDIFCZOERCU-UHFFFAOYSA-N
XLogP2.24
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid (CID 77102171) is 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid is CCC(=CCn1c(=O)n(CC)c2ccccc21)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid?
The InChIKey is XREIDIFCZOERCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-11(14(18)19)9-10-17-13-8-6-5-7-12(13)16(4-2)15(17)20/h5-9H,3-4,10H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid?
2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 77102171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).