[2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate

C21H24O3 — CID 174373063

IUPAC[2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OCC(=O)c2cccc(C)c2C)cc1
InChIInChI=1S/C21H24O3/c1-5-14(2)17-9-11-18(12-10-17)21(23)24-13-20(22)19-8-6-7-15(3)16(19)4/h6-12,14H,5,13H2,1-4H3
InChIKeyPGPLIIHZZGHVEQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.86
Rot. Bonds6

About [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate

[2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate (PubChem CID 174373063) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
PubChem CID174373063
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OCC(=O)c2cccc(C)c2C)cc1
InChIInChI=1S/C21H24O3/c1-5-14(2)17-9-11-18(12-10-17)21(23)24-13-20(22)19-8-6-7-15(3)16(19)4/h6-12,14H,5,13H2,1-4H3
InChIKeyPGPLIIHZZGHVEQ-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,6-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
CID 175615948
[2-(2,3-dimethylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 174296006
amino 4-butan-2-ylbenzoate
CID 89484351
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191612
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914880
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
CID 7765240
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7235300
3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
CID 116596230
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956407

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate?
The IUPAC name of [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate (CID 174373063) is [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate.
What is the SMILES notation for [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate?
The canonical SMILES for [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)OCC(=O)c2cccc(C)c2C)cc1.
What is the InChIKey of [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate?
The InChIKey is PGPLIIHZZGHVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-5-14(2)17-9-11-18(12-10-17)21(23)24-13-20(22)19-8-6-7-15(3)16(19)4/h6-12,14H,5,13H2,1-4H3.
What are the key properties of [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate?
[2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate has a molecular weight of 324.42 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate is sourced from PubChem (CID 174373063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).