bis[(2,4-diacetylphenyl)methyl] oxalate

C24H22O8 — CID 54100484

IUPACbis[(2,4-diacetylphenyl)methyl] oxalate
SMILESCC(=O)c1ccc(COC(=O)C(=O)OCc2ccc(C(C)=O)cc2C(C)=O)c(C(C)=O)c1
InChIInChI=1S/C24H22O8/c1-13(25)17-5-7-19(21(9-17)15(3)27)11-31-23(29)24(30)32-12-20-8-6-18(14(2)26)10-22(20)16(4)28/h5-10H,11-12H2,1-4H3
InChIKeyNAENRQSBCVGLJU-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.28
Rot. Bonds8

About bis[(2,4-diacetylphenyl)methyl] oxalate

bis[(2,4-diacetylphenyl)methyl] oxalate (PubChem CID 54100484) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is bis[(2,4-diacetylphenyl)methyl] oxalate.

Molecular Properties

Compound Namebis[(2,4-diacetylphenyl)methyl] oxalate
PubChem CID54100484
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Namebis[(2,4-diacetylphenyl)methyl] oxalate
SMILESCC(=O)c1ccc(COC(=O)C(=O)OCc2ccc(C(C)=O)cc2C(C)=O)c(C(C)=O)c1
InChIInChI=1S/C24H22O8/c1-13(25)17-5-7-19(21(9-17)15(3)27)11-31-23(29)24(30)32-12-20-8-6-18(14(2)26)10-22(20)16(4)28/h5-10H,11-12H2,1-4H3
InChIKeyNAENRQSBCVGLJU-UHFFFAOYSA-N
XLogP3.28
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-acetyl-4-(aminomethoxy)phenyl]ethanone
CID 173058380
2-(4-acetyl-2-aminophenyl)acetic acid
CID 23106782
1-(4-acetyl-3-prop-1-en-2-ylphenyl)ethanone
CID 143618771
1-(5-prop-1-en-2-yl-2-propylphenyl)ethanone
CID 162722129
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
1-[3-hydroxy-4-(hydroxymethyl)phenyl]ethanone
CID 90368486
ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
1-(3,5-diacetyl-4-aminophenyl)ethanone
CID 172790356
methyl 2-(4-acetyl-2-iodophenyl)acetate
CID 121231892
3,4-diacetylbenzamide
CID 70447380
2-(4-acetyl-2-chlorophenyl)acetic acid
CID 23106770

Frequently Asked Questions

What is the IUPAC name of bis[(2,4-diacetylphenyl)methyl] oxalate?
The IUPAC name of bis[(2,4-diacetylphenyl)methyl] oxalate (CID 54100484) is bis[(2,4-diacetylphenyl)methyl] oxalate.
What is the SMILES notation for bis[(2,4-diacetylphenyl)methyl] oxalate?
The canonical SMILES for bis[(2,4-diacetylphenyl)methyl] oxalate is CC(=O)c1ccc(COC(=O)C(=O)OCc2ccc(C(C)=O)cc2C(C)=O)c(C(C)=O)c1.
What is the InChIKey of bis[(2,4-diacetylphenyl)methyl] oxalate?
The InChIKey is NAENRQSBCVGLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O8/c1-13(25)17-5-7-19(21(9-17)15(3)27)11-31-23(29)24(30)32-12-20-8-6-18(14(2)26)10-22(20)16(4)28/h5-10H,11-12H2,1-4H3.
What are the key properties of bis[(2,4-diacetylphenyl)methyl] oxalate?
bis[(2,4-diacetylphenyl)methyl] oxalate has a molecular weight of 438.43 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,4-diacetylphenyl)methyl] oxalate is sourced from PubChem (CID 54100484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).