ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate

C20H22O3 — CID 24726440

IUPACethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)CCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H22O3/c1-4-23-20(22)18-7-5-6-17(13-18)19(21)11-10-16-9-8-14(2)15(3)12-16/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyQHHIQJGNDWNAHG-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.30
Rot. Bonds6

About ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate

ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate (PubChem CID 24726440) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate
PubChem CID24726440
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)CCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H22O3/c1-4-23-20(22)18-7-5-6-17(13-18)19(21)11-10-16-9-8-14(2)15(3)12-16/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyQHHIQJGNDWNAHG-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726448
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl 3-(125I)iodobenzoate
CID 122674762
ethyl N-[2-(3,4-dimethylphenyl)ethyl]carbamate
CID 110787279
propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108808028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate?
The IUPAC name of ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate (CID 24726440) is ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate.
What is the SMILES notation for ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate?
The canonical SMILES for ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate is CCOC(=O)c1cccc(C(=O)CCc2ccc(C)c(C)c2)c1.
What is the InChIKey of ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate?
The InChIKey is QHHIQJGNDWNAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-4-23-20(22)18-7-5-6-17(13-18)19(21)11-10-16-9-8-14(2)15(3)12-16/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate?
ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate has a molecular weight of 310.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,4-dimethylphenyl)propanoyl]benzoate is sourced from PubChem (CID 24726440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).