[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate

C24H30O6 — CID 7860398

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(C)c(C)c2)cc(OCC)c1OCC
InChIInChI=1S/C24H30O6/c1-7-27-20-13-19(14-21(28-8-2)23(20)29-9-3)24(26)30-17(6)22(25)18-11-10-15(4)16(5)12-18/h10-14,17H,7-9H2,1-6H3/t17-/m0/s1
InChIKeySOYGAPKNEKPMGN-KRWDZBQOSA-N
MW414.50 g/mol
LogP4.93
Rot. Bonds10

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate (PubChem CID 7860398) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
PubChem CID7860398
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(C)c(C)c2)cc(OCC)c1OCC
InChIInChI=1S/C24H30O6/c1-7-27-20-13-19(14-21(28-8-2)23(20)29-9-3)24(26)30-17(6)22(25)18-11-10-15(4)16(5)12-18/h10-14,17H,7-9H2,1-6H3/t17-/m0/s1
InChIKeySOYGAPKNEKPMGN-KRWDZBQOSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213875
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 1409537
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 2637745
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate (CID 7860398) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(C)c(C)c2)cc(OCC)c1OCC.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The InChIKey is SOYGAPKNEKPMGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30O6/c1-7-27-20-13-19(14-21(28-8-2)23(20)29-9-3)24(26)30-17(6)22(25)18-11-10-15(4)16(5)12-18/h10-14,17H,7-9H2,1-6H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate has a molecular weight of 414.50 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 7860398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).