[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate

C26H26O3 — CID 7811117

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)O[C@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H26O3/c1-4-23(20-8-6-5-7-9-20)26(28)29-25(22-16-12-19(3)13-17-22)24(27)21-14-10-18(2)11-15-21/h5-17,23,25H,4H2,1-3H3/t23-,25+/m1/s1
InChIKeyYYKRISYGFADFMA-NOZRDPDXSA-N
MW386.49 g/mol
LogP5.96
Rot. Bonds7

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate (PubChem CID 7811117) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
PubChem CID7811117
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)O[C@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H26O3/c1-4-23(20-8-6-5-7-9-20)26(28)29-25(22-16-12-19(3)13-17-22)24(27)21-14-10-18(2)11-15-21/h5-17,23,25H,4H2,1-3H3/t23-,25+/m1/s1
InChIKeyYYKRISYGFADFMA-NOZRDPDXSA-N
XLogP5.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
(2R)-2-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 95561132
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2435251
(2-oxo-1,2-diphenylethyl) 2,2-diphenylacetate
CID 2935756
ethyl 2-phenylbutanoate;sulfane
CID 174662373
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126185857
amino 2-phenylbutanoate
CID 21430295
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate (CID 7811117) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)O[C@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The InChIKey is YYKRISYGFADFMA-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H26O3/c1-4-23(20-8-6-5-7-9-20)26(28)29-25(22-16-12-19(3)13-17-22)24(27)21-14-10-18(2)11-15-21/h5-17,23,25H,4H2,1-3H3/t23-,25+/m1/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate has a molecular weight of 386.49 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate is sourced from PubChem (CID 7811117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).