[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate

C25H24O3 — CID 7793941

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2ccc(C)c(C)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24O3/c1-16-5-10-20(11-6-16)23(26)24(21-12-7-17(2)8-13-21)28-25(27)22-14-9-18(3)19(4)15-22/h5-15,24H,1-4H3/t24-/m0/s1
InChIKeyDALDIEQRXCWCHL-DEOSSOPVSA-N
MW372.46 g/mol
LogP5.70
Rot. Bonds5

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 7793941) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID7793941
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2ccc(C)c(C)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24O3/c1-16-5-10-20(11-6-16)23(26)24(21-12-7-17(2)8-13-21)28-25(27)22-14-9-18(3)19(4)15-22/h5-15,24H,1-4H3/t24-/m0/s1
InChIKeyDALDIEQRXCWCHL-DEOSSOPVSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 2935392
[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4830617
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262210

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate (CID 7793941) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(C)c(C)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is DALDIEQRXCWCHL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24O3/c1-16-5-10-20(11-6-16)23(26)24(21-12-7-17(2)8-13-21)28-25(27)22-14-9-18(3)19(4)15-22/h5-15,24H,1-4H3/t24-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 372.46 g/mol, XLogP of 5.70, 5 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] 3,4-dimethylbenzoate is sourced from PubChem (CID 7793941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).