4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)

C29H46BrO6Pd- — CID 161258996

IUPAC4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)
SMILESCC.CCO.Cc1ccc(Br)c2c1C(=O)OC2.Cc1ccc(CCCCO)c2c1C(=O)OC2.[3H]C.[3H]C.[CH3-].[Pd]
InChIInChI=1S/C13H16O3.C9H7BrO2.C2H6O.C2H6.2CH4.CH3.Pd/c1-9-5-6-10(4-2-3-7-14)11-8-16-13(15)12(9)11;1-5-2-3-7(10)6-4-12-9(11)8(5)6;1-2-3;1-2;;;;/h5-6,14H,2-4,7-8H2,1H3;2-3H,4H2,1H3;3H,2H2,1H3;1-2H3;2*1H4;1H3;/q;;;;;;-1;/i;;;;2*1T;;
InChIKeySYAMAFIEPLJZEO-RRBVMCLHSA-N
MW681.02 g/mol
LogP7.15
Rot. Bonds4

About 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)

4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane) (PubChem CID 161258996) has the molecular formula C29H46BrO6Pd- and a molecular weight of 681.02 g/mol. Its IUPAC name is 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane).

Molecular Properties

Compound Name4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)
PubChem CID161258996
Molecular FormulaC29H46BrO6Pd-
Molecular Weight681.02 g/mol
Exact Mass679.17
IUPAC Name4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)
SMILESCC.CCO.Cc1ccc(Br)c2c1C(=O)OC2.Cc1ccc(CCCCO)c2c1C(=O)OC2.[3H]C.[3H]C.[CH3-].[Pd]
InChIInChI=1S/C13H16O3.C9H7BrO2.C2H6O.C2H6.2CH4.CH3.Pd/c1-9-5-6-10(4-2-3-7-14)11-8-16-13(15)12(9)11;1-5-2-3-7(10)6-4-12-9(11)8(5)6;1-2-3;1-2;;;;/h5-6,14H,2-4,7-8H2,1H3;2-3H,4H2,1H3;3H,2H2,1H3;1-2H3;2*1H4;1H3;/q;;;;;;-1;/i;;;;2*1T;;
InChIKeySYAMAFIEPLJZEO-RRBVMCLHSA-N
XLogP7.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.02
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane) with MolForge

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Related Compounds

7-methyl-4-pentyl-3H-2-benzofuran-1-one
CID 58304350
4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one
CID 130130101
7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
CID 141399667
4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
CID 162373408
5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one
CID 66644089
7-hydroxy-4-methyl-3H-2-benzofuran-1-one
CID 71384796
ethane;(5S,9R,11Z,13R,14S)-10-hydroxy-21-(4-hydroxybutyl)-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;methane;(4S,5R,6Z,9S,10S)-8,9,10-trihydroxy-15-(4-hydroxybutyl)-4,5,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-2-one;tritiomethane
CID 158787996
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
4-[2-(2,7-dimethyl-1-oxo-2,3-dihydroinden-4-yl)ethyl]-2,7-dimethyl-2,3-dihydroinden-1-one
CID 57180286
4-(4-fluoro-2-methylphenyl)butan-1-ol
CID 54363918
7-hydroxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
CID 146683418
1,5-dibromo-4,8-dimethylanthracene-9,10-dione
CID 158328255

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)?
The IUPAC name of 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane) (CID 161258996) is 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane).
What is the SMILES notation for 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)?
The canonical SMILES for 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane) is CC.CCO.Cc1ccc(Br)c2c1C(=O)OC2.Cc1ccc(CCCCO)c2c1C(=O)OC2.[3H]C.[3H]C.[CH3-].[Pd].
What is the InChIKey of 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)?
The InChIKey is SYAMAFIEPLJZEO-RRBVMCLHSA-N. The full InChI is InChI=1S/C13H16O3.C9H7BrO2.C2H6O.C2H6.2CH4.CH3.Pd/c1-9-5-6-10(4-2-3-7-14)11-8-16-13(15)12(9)11;1-5-2-3-7(10)6-4-12-9(11)8(5)6;1-2-3;1-2;;;;/h5-6,14H,2-4,7-8H2,1H3;2-3H,4H2,1H3;3H,2H2,1H3;1-2H3;2*1H4;1H3;/q;;;;;;-1;/i;;;;2*1T;;.
What are the key properties of 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)?
4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane) has a molecular weight of 681.02 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane) is sourced from PubChem (CID 161258996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).