cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide

C33H43CsF2N2O4 — CID 156728495

About cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide

cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide (PubChem CID 156728495) has the molecular formula C33H43CsF2N2O4 and a molecular weight of 702.62 g/mol. Its IUPAC name is cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide.

Molecular Properties

• Compound Name: cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide
• PubChem CID: 156728495
• Molecular Formula: C33H43CsF2N2O4
• Molecular Weight: 702.62 g/mol
• Exact Mass: 702.22
• IUPAC Name: cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide
• SMILES: CC(C)CC(C(N)=O)n1ccccc1=O.CCOC(=O)CCc1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F.[CH3-].[Cs+]
• InChI: InChI=1S/C21H24F2O2.C11H16N2O2.CH3.Cs/c1-6-25-18(24)8-7-16-20(22)15(5)11-17(21(16)23)19-13(3)9-12(2)10-14(19)4;1-8(2)7-9(11(12)15)13-6-4-3-5-10(13)14;;/h9-11H,6-8H2,1-5H3;3-6,8-9H,7H2,1-2H3,(H2,12,15);1H3;/q;;-1;+1
• InChIKey: WWBUPXOFNZSKQW-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 91.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide?

The IUPAC name of cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide (CID 156728495) is cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide.

What is the SMILES notation for cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide?

The canonical SMILES for cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide is CC(C)CC(C(N)=O)n1ccccc1=O.CCOC(=O)CCc1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F.[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide?

The InChIKey is WWBUPXOFNZSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O2.C11H16N2O2.CH3.Cs/c1-6-25-18(24)8-7-16-20(22)15(5)11-17(21(16)23)19-13(3)9-12(2)10-14(19)4;1-8(2)7-9(11(12)15)13-6-4-3-5-10(13)14;;/h9-11H,6-8H2,1-5H3;3-6,8-9H,7H2,1-2H3,(H2,12,15);1H3;/q;;-1;+1.

What are the key properties of cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide?

cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide has a molecular weight of 702.62 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide is sourced from PubChem (CID 156728495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).