3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate

C42H52N4O11 — CID 89444354

IUPAC3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate
SMILESCCC(=O)C1C(=O)CC(C(=O)O)CC1=O.COC(=O)c1cc(C)ccc1C1=NC(C)(C(C)C)C(=O)N1.COC(=O)c1ccc(C)cc1C1=NC(C)(C(C)C)C(=O)N1
InChIInChI=1S/2C16H20N2O3.C10H12O5/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5;1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5;1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h2*6-9H,1-5H3,(H,17,18,20);5,9H,2-4H2,1H3,(H,14,15)
InChIKeyXFBQDWMBAIZNCM-UHFFFAOYSA-N
MW788.89 g/mol
LogP4.36
Rot. Bonds9

About 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate

3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate (PubChem CID 89444354) has the molecular formula C42H52N4O11 and a molecular weight of 788.89 g/mol. Its IUPAC name is 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate
PubChem CID89444354
Molecular FormulaC42H52N4O11
Molecular Weight788.89 g/mol
Exact Mass788.36
IUPAC Name3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate
SMILESCCC(=O)C1C(=O)CC(C(=O)O)CC1=O.COC(=O)c1cc(C)ccc1C1=NC(C)(C(C)C)C(=O)N1.COC(=O)c1ccc(C)cc1C1=NC(C)(C(C)C)C(=O)N1
InChIInChI=1S/2C16H20N2O3.C10H12O5/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5;1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5;1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h2*6-9H,1-5H3,(H,17,18,20);5,9H,2-4H2,1H3,(H,14,15)
InChIKeyXFBQDWMBAIZNCM-UHFFFAOYSA-N
XLogP4.36
TPSA224.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.89
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate?
The IUPAC name of 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate (CID 89444354) is 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate?
The canonical SMILES for 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate is CCC(=O)C1C(=O)CC(C(=O)O)CC1=O.COC(=O)c1cc(C)ccc1C1=NC(C)(C(C)C)C(=O)N1.COC(=O)c1ccc(C)cc1C1=NC(C)(C(C)C)C(=O)N1.
What is the InChIKey of 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate?
The InChIKey is XFBQDWMBAIZNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20N2O3.C10H12O5/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5;1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5;1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h2*6-9H,1-5H3,(H,17,18,20);5,9H,2-4H2,1H3,(H,14,15).
What are the key properties of 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate?
3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate has a molecular weight of 788.89 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid;methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate;methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 89444354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).