[(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate

C22H22O4 — CID 8971091

IUPAC[(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate
SMILESO=C(CCC(=O)c1ccc(-c2ccccc2)cc1)O[C@H]1CCCCC1=O
InChIInChI=1S/C22H22O4/c23-19(14-15-22(25)26-21-9-5-4-8-20(21)24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-3,6-7,10-13,21H,4-5,8-9,14-15H2/t21-/m0/s1
InChIKeyZVMUORJTGLHQHV-NRFANRHFSA-N
MW350.41 g/mol
LogP4.37
Rot. Bonds6

About [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate

[(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 8971091) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID8971091
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate
SMILESO=C(CCC(=O)c1ccc(-c2ccccc2)cc1)O[C@H]1CCCCC1=O
InChIInChI=1S/C22H22O4/c23-19(14-15-22(25)26-21-9-5-4-8-20(21)24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-3,6-7,10-13,21H,4-5,8-9,14-15H2/t21-/m0/s1
InChIKeyZVMUORJTGLHQHV-NRFANRHFSA-N
XLogP4.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate (CID 8971091) is [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate is O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)O[C@H]1CCCCC1=O.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is ZVMUORJTGLHQHV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22O4/c23-19(14-15-22(25)26-21-9-5-4-8-20(21)24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-3,6-7,10-13,21H,4-5,8-9,14-15H2/t21-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate?
[(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 350.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 4-oxo-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 8971091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).