[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate

C25H24O3 — CID 7809496

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2Cc2ccccc2)cc1C
InChIInChI=1S/C25H24O3/c1-17-13-14-22(15-18(17)2)24(26)19(3)28-25(27)23-12-8-7-11-21(23)16-20-9-5-4-6-10-20/h4-15,19H,16H2,1-3H3/t19-/m0/s1
InChIKeyWLNDGJSIJXZWGE-IBGZPJMESA-N
MW372.46 g/mol
LogP5.32
Rot. Bonds6

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate (PubChem CID 7809496) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate
PubChem CID7809496
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2Cc2ccccc2)cc1C
InChIInChI=1S/C25H24O3/c1-17-13-14-22(15-18(17)2)24(26)19(3)28-25(27)23-12-8-7-11-21(23)16-20-9-5-4-6-10-20/h4-15,19H,16H2,1-3H3/t19-/m0/s1
InChIKeyWLNDGJSIJXZWGE-IBGZPJMESA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 46793455
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573160
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate
CID 46658986
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765225
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 16528074
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664063
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825943
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2338198

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate (CID 7809496) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2Cc2ccccc2)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate?
The InChIKey is WLNDGJSIJXZWGE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24O3/c1-17-13-14-22(15-18(17)2)24(26)19(3)28-25(27)23-12-8-7-11-21(23)16-20-9-5-4-6-10-20/h4-15,19H,16H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate has a molecular weight of 372.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate is sourced from PubChem (CID 7809496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).