sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate

C30H36BrCl2CuIN2NaO6 — CID 158169077

IUPACsodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate
SMILESCCc1cc(Cl)cc(Br)c1C1=C(O)C(C)(C)NC1=O.CCc1cc(Cl)cc(OC)c1C1=C(O)C(C)(C)NC1=O.C[O-].[Cu]I.[Na+]
InChIInChI=1S/C15H18ClNO3.C14H15BrClNO2.CH3O.Cu.HI.Na/c1-5-8-6-9(16)7-10(20-4)11(8)12-13(18)15(2,3)17-14(12)19;1-4-7-5-8(16)6-9(15)10(7)11-12(18)14(2,3)17-13(11)19;1-2;;;/h6-7,18H,5H2,1-4H3,(H,17,19);5-6,18H,4H2,1-3H3,(H,17,19);1H3;;1H;/q;;-1;+1;;+1/p-1
InChIKeyFXFMHPQHNBBDSD-UHFFFAOYSA-M
MW884.88 g/mol
LogP3.79
Rot. Bonds5

About sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate

sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate (PubChem CID 158169077) has the molecular formula C30H36BrCl2CuIN2NaO6 and a molecular weight of 884.88 g/mol. Its IUPAC name is sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate.

Molecular Properties

Compound Namesodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate
PubChem CID158169077
Molecular FormulaC30H36BrCl2CuIN2NaO6
Molecular Weight884.88 g/mol
Exact Mass881.94
IUPAC Namesodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate
SMILESCCc1cc(Cl)cc(Br)c1C1=C(O)C(C)(C)NC1=O.CCc1cc(Cl)cc(OC)c1C1=C(O)C(C)(C)NC1=O.C[O-].[Cu]I.[Na+]
InChIInChI=1S/C15H18ClNO3.C14H15BrClNO2.CH3O.Cu.HI.Na/c1-5-8-6-9(16)7-10(20-4)11(8)12-13(18)15(2,3)17-14(12)19;1-4-7-5-8(16)6-9(15)10(7)11-12(18)14(2,3)17-13(11)19;1-2;;;/h6-7,18H,5H2,1-4H3,(H,17,19);5-6,18H,4H2,1-3H3,(H,17,19);1H3;;1H;/q;;-1;+1;;+1/p-1
InChIKeyFXFMHPQHNBBDSD-UHFFFAOYSA-M
XLogP3.79
TPSA130.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500884.88
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate?
The IUPAC name of sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate (CID 158169077) is sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate.
What is the SMILES notation for sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate?
The canonical SMILES for sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate is CCc1cc(Cl)cc(Br)c1C1=C(O)C(C)(C)NC1=O.CCc1cc(Cl)cc(OC)c1C1=C(O)C(C)(C)NC1=O.C[O-].[Cu]I.[Na+].
What is the InChIKey of sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate?
The InChIKey is FXFMHPQHNBBDSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18ClNO3.C14H15BrClNO2.CH3O.Cu.HI.Na/c1-5-8-6-9(16)7-10(20-4)11(8)12-13(18)15(2,3)17-14(12)19;1-4-7-5-8(16)6-9(15)10(7)11-12(18)14(2,3)17-13(11)19;1-2;;;/h6-7,18H,5H2,1-4H3,(H,17,19);5-6,18H,4H2,1-3H3,(H,17,19);1H3;;1H;/q;;-1;+1;;+1/p-1.
What are the key properties of sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate?
sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate has a molecular weight of 884.88 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate is sourced from PubChem (CID 158169077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).