3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate

C22H19N3O3 — CID 16608067

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C22H19N3O3/c26-20(12-11-17-7-3-6-16-8-4-13-23-21(16)17)28-15-5-14-25-19-10-2-1-9-18(19)24-22(25)27/h1-4,6-13H,5,14-15H2,(H,24,27)/b12-11+
InChIKeyFKTWUWOWIJUPHR-VAWYXSNFSA-N
MW373.41 g/mol
LogP3.52
Rot. Bonds6

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608067) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608067
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C22H19N3O3/c26-20(12-11-17-7-3-6-16-8-4-13-23-21(16)17)28-15-5-14-25-19-10-2-1-9-18(19)24-22(25)27/h1-4,6-13H,5,14-15H2,(H,24,27)/b12-11+
InChIKeyFKTWUWOWIJUPHR-VAWYXSNFSA-N
XLogP3.52
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate (CID 16608067) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is FKTWUWOWIJUPHR-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-20(12-11-17-7-3-6-16-8-4-13-23-21(16)17)28-15-5-14-25-19-10-2-1-9-18(19)24-22(25)27/h1-4,6-13H,5,14-15H2,(H,24,27)/b12-11+.
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 373.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).