[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C28H30O6 — CID 16525175

IUPAC[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H30O6/c1-18-6-11-21(12-7-18)26(30)27(22-13-8-19(2)9-14-22)34-25(29)15-10-20-16-23(31-3)28(33-5)24(17-20)32-4/h6-9,11-14,16-17,27H,10,15H2,1-5H3
InChIKeyFHXVBUHSOODMOQ-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.43
Rot. Bonds10

About [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 16525175) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID16525175
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H30O6/c1-18-6-11-21(12-7-18)26(30)27(22-13-8-19(2)9-14-22)34-25(29)15-10-20-16-23(31-3)28(33-5)24(17-20)32-4/h6-9,11-14,16-17,27H,10,15H2,1-5H3
InChIKeyFHXVBUHSOODMOQ-UHFFFAOYSA-N
XLogP5.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019241
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-phenylpropanoate
CID 5023536
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776245

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 16525175) is [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is FHXVBUHSOODMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-18-6-11-21(12-7-18)26(30)27(22-13-8-19(2)9-14-22)34-25(29)15-10-20-16-23(31-3)28(33-5)24(17-20)32-4/h6-9,11-14,16-17,27H,10,15H2,1-5H3.
What are the key properties of [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 462.54 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 16525175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).