3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)

C75H81NO18 — CID 159771218

IUPAC3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)
SMILESCC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CON(C)C(=O)c1cc(C)cc(C(C)=O)c1
InChIInChI=1S/C12H15NO3.3C11H12O2.3C10H10O3/c1-8-5-10(9(2)14)7-11(6-8)12(15)13(3)16-4;3*1-7-4-10(8(2)12)6-11(5-7)9(3)13;3*1-6-3-8(7(2)11)5-9(4-6)10(12)13/h5-7H,1-4H3;3*4-6H,1-3H3;3*3-5H,1-2H3,(H,12,13)
InChIKeyNGDFPJLSMNOUHF-UHFFFAOYSA-N
MW1284.46 g/mol
LogP14.72
Rot. Bonds15

About 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)

3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone) (PubChem CID 159771218) has the molecular formula C75H81NO18 and a molecular weight of 1284.46 g/mol. Its IUPAC name is 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone).

Molecular Properties

Compound Name3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)
PubChem CID159771218
Molecular FormulaC75H81NO18
Molecular Weight1284.46 g/mol
Exact Mass1283.55
IUPAC Name3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)
SMILESCC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CON(C)C(=O)c1cc(C)cc(C(C)=O)c1
InChIInChI=1S/C12H15NO3.3C11H12O2.3C10H10O3/c1-8-5-10(9(2)14)7-11(6-8)12(15)13(3)16-4;3*1-7-4-10(8(2)12)6-11(5-7)9(3)13;3*1-6-3-8(7(2)11)5-9(4-6)10(12)13/h5-7H,1-4H3;3*4-6H,1-3H3;3*3-5H,1-2H3,(H,12,13)
InChIKeyNGDFPJLSMNOUHF-UHFFFAOYSA-N
XLogP14.72
TPSA312.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.46
LogP ≤ 514.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
CID 158680105
3-bromo-N-methoxy-N,5-dimethylbenzamide
CID 89425186
N-methoxy-N,3-dimethyl-5-(trifluoromethyl)benzamide
CID 58319295
5-tert-butyl-1-N,3-N-dimethoxy-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 58045996
1-(3-acetyl-5-methylphenyl)ethanone;ethane
CID 142103327
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
N,3,5-trimethoxy-N,4-dimethylbenzamide
CID 23137896
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine
CID 159093782
N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid
CID 159162955
N-methoxy-N,3,4-trimethylbenzamide
CID 14973055

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)?
The IUPAC name of 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone) (CID 159771218) is 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone).
What is the SMILES notation for 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)?
The canonical SMILES for 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone) is CC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(=O)O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CC(=O)c1cc(C)cc(C(C)=O)c1.CON(C)C(=O)c1cc(C)cc(C(C)=O)c1.
What is the InChIKey of 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)?
The InChIKey is NGDFPJLSMNOUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.3C11H12O2.3C10H10O3/c1-8-5-10(9(2)14)7-11(6-8)12(15)13(3)16-4;3*1-7-4-10(8(2)12)6-11(5-7)9(3)13;3*1-6-3-8(7(2)11)5-9(4-6)10(12)13/h5-7H,1-4H3;3*4-6H,1-3H3;3*3-5H,1-2H3,(H,12,13).
What are the key properties of 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)?
3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone) has a molecular weight of 1284.46 g/mol, XLogP of 14.72, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone) is sourced from PubChem (CID 159771218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).