potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide

C36H33Br4KO9 — CID 159333671

IUPACpotassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
SMILESCCOC(=O)C(c1ccccc1Br)C(C(=O)OCC)c1ccccc1Br.O=C(O)C(c1ccccc1Br)C(C(=O)O)c1ccccc1Br.[K+].[OH-]
InChIInChI=1S/C20H20Br2O4.C16H12Br2O4.K.H2O/c1-3-25-19(23)17(13-9-5-7-11-15(13)21)18(20(24)26-4-2)14-10-6-8-12-16(14)22;17-11-7-3-1-5-9(11)13(15(19)20)14(16(21)22)10-6-2-4-8-12(10)18;;/h5-12,17-18H,3-4H2,1-2H3;1-8,13-14H,(H,19,20)(H,21,22);;1H2/q;;+1;/p-1
InChIKeyLFGIPMORVXWGMW-UHFFFAOYSA-M
MW968.36 g/mol
LogP6.28
Rot. Bonds12

About potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide

potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide (PubChem CID 159333671) has the molecular formula C36H33Br4KO9 and a molecular weight of 968.36 g/mol. Its IUPAC name is potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide.

Molecular Properties

Compound Namepotassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
PubChem CID159333671
Molecular FormulaC36H33Br4KO9
Molecular Weight968.36 g/mol
Exact Mass963.85
IUPAC Namepotassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
SMILESCCOC(=O)C(c1ccccc1Br)C(C(=O)OCC)c1ccccc1Br.O=C(O)C(c1ccccc1Br)C(C(=O)O)c1ccccc1Br.[K+].[OH-]
InChIInChI=1S/C20H20Br2O4.C16H12Br2O4.K.H2O/c1-3-25-19(23)17(13-9-5-7-11-15(13)21)18(20(24)26-4-2)14-10-6-8-12-16(14)22;17-11-7-3-1-5-9(11)13(15(19)20)14(16(21)22)10-6-2-4-8-12(10)18;;/h5-12,17-18H,3-4H2,1-2H3;1-8,13-14H,(H,19,20)(H,21,22);;1H2/q;;+1;/p-1
InChIKeyLFGIPMORVXWGMW-UHFFFAOYSA-M
XLogP6.28
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.36
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide?
The IUPAC name of potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide (CID 159333671) is potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide.
What is the SMILES notation for potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide?
The canonical SMILES for potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide is CCOC(=O)C(c1ccccc1Br)C(C(=O)OCC)c1ccccc1Br.O=C(O)C(c1ccccc1Br)C(C(=O)O)c1ccccc1Br.[K+].[OH-].
What is the InChIKey of potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide?
The InChIKey is LFGIPMORVXWGMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20Br2O4.C16H12Br2O4.K.H2O/c1-3-25-19(23)17(13-9-5-7-11-15(13)21)18(20(24)26-4-2)14-10-6-8-12-16(14)22;17-11-7-3-1-5-9(11)13(15(19)20)14(16(21)22)10-6-2-4-8-12(10)18;;/h5-12,17-18H,3-4H2,1-2H3;1-8,13-14H,(H,19,20)(H,21,22);;1H2/q;;+1;/p-1.
What are the key properties of potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide?
potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide has a molecular weight of 968.36 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide is sourced from PubChem (CID 159333671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).