[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate

C21H20O5 — CID 7839651

IUPAC[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)O[C@@H]1CCCCC1=O
InChIInChI=1S/C21H20O5/c22-18-8-4-5-9-19(18)26-20(23)14-25-17-12-10-16(11-13-17)21(24)15-6-2-1-3-7-15/h1-3,6-7,10-13,19H,4-5,8-9,14H2/t19-/m1/s1
InChIKeySEKAIBGIVYHIBX-LJQANCHMSA-N
MW352.39 g/mol
LogP3.35
Rot. Bonds6

About [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate

[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate (PubChem CID 7839651) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate
PubChem CID7839651
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)O[C@@H]1CCCCC1=O
InChIInChI=1S/C21H20O5/c22-18-8-4-5-9-19(18)26-20(23)14-25-17-12-10-16(11-13-17)21(24)15-6-2-1-3-7-15/h1-3,6-7,10-13,19H,4-5,8-9,14H2/t19-/m1/s1
InChIKeySEKAIBGIVYHIBX-LJQANCHMSA-N
XLogP3.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate 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 [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate (CID 7839651) is [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate is O=C(COc1ccc(C(=O)c2ccccc2)cc1)O[C@@H]1CCCCC1=O.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate?
The InChIKey is SEKAIBGIVYHIBX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20O5/c22-18-8-4-5-9-19(18)26-20(23)14-25-17-12-10-16(11-13-17)21(24)15-6-2-1-3-7-15/h1-3,6-7,10-13,19H,4-5,8-9,14H2/t19-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate?
[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate has a molecular weight of 352.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 7839651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).