[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate

C23H28O6 — CID 8019241

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C23H28O6/c1-14-7-9-18(11-15(14)2)22(25)16(3)29-21(24)10-8-17-12-19(26-4)23(28-6)20(13-17)27-5/h7,9,11-13,16H,8,10H2,1-6H3/t16-/m1/s1
InChIKeyRFSXUSGNFVRGSZ-MRXNPFEDSA-N
MW400.47 g/mol
LogP4.08
Rot. Bonds9

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 8019241) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID8019241
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C23H28O6/c1-14-7-9-18(11-15(14)2)22(25)16(3)29-21(24)10-8-17-12-19(26-4)23(28-6)20(13-17)27-5/h7,9,11-13,16H,8,10H2,1-6H3/t16-/m1/s1
InChIKeyRFSXUSGNFVRGSZ-MRXNPFEDSA-N
XLogP4.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 16525175
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013700
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776245
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019249
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55357203
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496198
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627455

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 8019241) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is RFSXUSGNFVRGSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28O6/c1-14-7-9-18(11-15(14)2)22(25)16(3)29-21(24)10-8-17-12-19(26-4)23(28-6)20(13-17)27-5/h7,9,11-13,16H,8,10H2,1-6H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 400.47 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 8019241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).