potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide

C57H70BBr2F3KNaO21 — CID 161359761

IUPACpotassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide
SMILESC=C(C)c1cc(C(=O)OC)c(OC)cc1OC.COC(=O)c1cc(Br)c(OC)cc1OC.COC(=O)c1cc(C(C)C)c(OC)cc1OC.COc1cc(OC)c(C(C)C)cc1C(=O)O.FB(F)F.O=C(O)c1cc(Br)c(O)cc1O.[H][C-]=C.[K+].[Na+].[OH-]
InChIInChI=1S/C13H18O4.C13H16O4.C12H16O4.C10H11BrO4.C7H5BrO4.C2H3.BF3.K.Na.H2O/c2*1-8(2)9-6-10(13(14)17-5)12(16-4)7-11(9)15-3;1-7(2)8-5-9(12(13)14)11(16-4)6-10(8)15-3;1-13-8-5-9(14-2)7(11)4-6(8)10(12)15-3;8-4-1-3(7(11)12)5(9)2-6(4)10;1-2;2-1(3)4;;;/h6-8H,1-5H3;6-7H,1H2,2-5H3;5-7H,1-4H3,(H,13,14);4-5H,1-3H3;1-2,9-10H,(H,11,12);1H,2H2;;;;1H2/q;;;;;-1;;2*+1;/p-1
InChIKeyCEYQGZQBMGYGDY-UHFFFAOYSA-M
MW1380.87 g/mol
LogP6.79
Rot. Bonds16

About potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide

potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide (PubChem CID 161359761) has the molecular formula C57H70BBr2F3KNaO21 and a molecular weight of 1380.87 g/mol. Its IUPAC name is potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide.

Molecular Properties

Compound Namepotassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide
PubChem CID161359761
Molecular FormulaC57H70BBr2F3KNaO21
Molecular Weight1380.87 g/mol
Exact Mass1378.24
IUPAC Namepotassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide
SMILESC=C(C)c1cc(C(=O)OC)c(OC)cc1OC.COC(=O)c1cc(Br)c(OC)cc1OC.COC(=O)c1cc(C(C)C)c(OC)cc1OC.COc1cc(OC)c(C(C)C)cc1C(=O)O.FB(F)F.O=C(O)c1cc(Br)c(O)cc1O.[H][C-]=C.[K+].[Na+].[OH-]
InChIInChI=1S/C13H18O4.C13H16O4.C12H16O4.C10H11BrO4.C7H5BrO4.C2H3.BF3.K.Na.H2O/c2*1-8(2)9-6-10(13(14)17-5)12(16-4)7-11(9)15-3;1-7(2)8-5-9(12(13)14)11(16-4)6-10(8)15-3;1-13-8-5-9(14-2)7(11)4-6(8)10(12)15-3;8-4-1-3(7(11)12)5(9)2-6(4)10;1-2;2-1(3)4;;;/h6-8H,1-5H3;6-7H,1H2,2-5H3;5-7H,1-4H3,(H,13,14);4-5H,1-3H3;1-2,9-10H,(H,11,12);1H,2H2;;;;1H2/q;;;;;-1;;2*+1;/p-1
InChIKeyCEYQGZQBMGYGDY-UHFFFAOYSA-M
XLogP6.79
TPSA297.80 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.87
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide with MolForge

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Related Compounds

methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
CID 58236464
2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
CID 117388428
4-methoxy-2-phenyl-5-propan-2-ylbenzoic acid
CID 150553095
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one
CID 82050583
methyl 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methoxybenzoate
CID 117428591
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
CID 168513275
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide?
The IUPAC name of potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide (CID 161359761) is potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide.
What is the SMILES notation for potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide?
The canonical SMILES for potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide is C=C(C)c1cc(C(=O)OC)c(OC)cc1OC.COC(=O)c1cc(Br)c(OC)cc1OC.COC(=O)c1cc(C(C)C)c(OC)cc1OC.COc1cc(OC)c(C(C)C)cc1C(=O)O.FB(F)F.O=C(O)c1cc(Br)c(O)cc1O.[H][C-]=C.[K+].[Na+].[OH-].
What is the InChIKey of potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide?
The InChIKey is CEYQGZQBMGYGDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O4.C13H16O4.C12H16O4.C10H11BrO4.C7H5BrO4.C2H3.BF3.K.Na.H2O/c2*1-8(2)9-6-10(13(14)17-5)12(16-4)7-11(9)15-3;1-7(2)8-5-9(12(13)14)11(16-4)6-10(8)15-3;1-13-8-5-9(14-2)7(11)4-6(8)10(12)15-3;8-4-1-3(7(11)12)5(9)2-6(4)10;1-2;2-1(3)4;;;/h6-8H,1-5H3;6-7H,1H2,2-5H3;5-7H,1-4H3,(H,13,14);4-5H,1-3H3;1-2,9-10H,(H,11,12);1H,2H2;;;;1H2/q;;;;;-1;;2*+1;/p-1.
What are the key properties of potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide?
potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide has a molecular weight of 1380.87 g/mol, XLogP of 6.79, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide is sourced from PubChem (CID 161359761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).