[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C21H24O6 — CID 55306738

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCOc1ccc(C(=O)COC(=O)CCCOc2cccc(C)c2)cc1OC
InChIInChI=1S/C21H24O6/c1-15-6-4-7-17(12-15)26-11-5-8-21(23)27-14-18(22)16-9-10-19(24-2)20(13-16)25-3/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3
InChIKeyXRKVTEZCBTTWTM-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.60
Rot. Bonds10

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 55306738) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID55306738
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCOc1ccc(C(=O)COC(=O)CCCOc2cccc(C)c2)cc1OC
InChIInChI=1S/C21H24O6/c1-15-6-4-7-17(12-15)26-11-5-8-21(23)27-14-18(22)16-9-10-19(24-2)20(13-16)25-3/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3
InChIKeyXRKVTEZCBTTWTM-UHFFFAOYSA-N
XLogP3.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466435
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 7148004
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 29349192
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
2-(4-acetyl-2-methoxyphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 17413856
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
CID 7148006
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600352
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 55306738) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is COc1ccc(C(=O)COC(=O)CCCOc2cccc(C)c2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is XRKVTEZCBTTWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-15-6-4-7-17(12-15)26-11-5-8-21(23)27-14-18(22)16-9-10-19(24-2)20(13-16)25-3/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 372.42 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 55306738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).