[(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate

C17H20N2O4 — CID 96997327

IUPAC[(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate
SMILESCCn1c(=O)n(CC(=O)O[C@H]2CCCCC2=O)c2ccccc21
InChIInChI=1S/C17H20N2O4/c1-2-18-12-7-3-4-8-13(12)19(17(18)22)11-16(21)23-15-10-6-5-9-14(15)20/h3-4,7-8,15H,2,5-6,9-11H2,1H3/t15-/m0/s1
InChIKeyNHFOQWKNJFIRGT-HNNXBMFYSA-N
MW316.36 g/mol
LogP1.88
Rot. Bonds4

About [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate

[(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate (PubChem CID 96997327) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate
PubChem CID96997327
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate
SMILESCCn1c(=O)n(CC(=O)O[C@H]2CCCCC2=O)c2ccccc21
InChIInChI=1S/C17H20N2O4/c1-2-18-12-7-3-4-8-13(12)19(17(18)22)11-16(21)23-15-10-6-5-9-14(15)20/h3-4,7-8,15H,2,5-6,9-11H2,1H3/t15-/m0/s1
InChIKeyNHFOQWKNJFIRGT-HNNXBMFYSA-N
XLogP1.88
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate (CID 96997327) is [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate is CCn1c(=O)n(CC(=O)O[C@H]2CCCCC2=O)c2ccccc21.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate?
The InChIKey is NHFOQWKNJFIRGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-18-12-7-3-4-8-13(12)19(17(18)22)11-16(21)23-15-10-6-5-9-14(15)20/h3-4,7-8,15H,2,5-6,9-11H2,1H3/t15-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate?
[(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate has a molecular weight of 316.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate is sourced from PubChem (CID 96997327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).