potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide

C22H23Br2KO9 — CID 158415250

IUPACpotassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
SMILESCOC(=O)C(Cc1ccc(Br)cc1)C(=O)OC.O=C(O)C(Cc1ccc(Br)cc1)C(=O)O.[K+].[OH-]
InChIInChI=1S/C12H13BrO4.C10H9BrO4.K.H2O/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8;11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15;;/h3-6,10H,7H2,1-2H3;1-4,8H,5H2,(H,12,13)(H,14,15);;1H2/q;;+1;/p-1
InChIKeyGZUUVRISXIDJRS-UHFFFAOYSA-M
MW630.32 g/mol
LogP0.56
Rot. Bonds8

About potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide

potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide (PubChem CID 158415250) has the molecular formula C22H23Br2KO9 and a molecular weight of 630.32 g/mol. Its IUPAC name is potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide.

Molecular Properties

Compound Namepotassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
PubChem CID158415250
Molecular FormulaC22H23Br2KO9
Molecular Weight630.32 g/mol
Exact Mass627.93
IUPAC Namepotassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
SMILESCOC(=O)C(Cc1ccc(Br)cc1)C(=O)OC.O=C(O)C(Cc1ccc(Br)cc1)C(=O)O.[K+].[OH-]
InChIInChI=1S/C12H13BrO4.C10H9BrO4.K.H2O/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8;11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15;;/h3-6,10H,7H2,1-2H3;1-4,8H,5H2,(H,12,13)(H,14,15);;1H2/q;;+1;/p-1
InChIKeyGZUUVRISXIDJRS-UHFFFAOYSA-M
XLogP0.56
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate
CID 158813756
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
methyl 2-benzyl-3-oxobutanoate
CID 10679785
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194

Frequently Asked Questions

What is the IUPAC name of potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide?
The IUPAC name of potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide (CID 158415250) is potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide.
What is the SMILES notation for potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide?
The canonical SMILES for potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide is COC(=O)C(Cc1ccc(Br)cc1)C(=O)OC.O=C(O)C(Cc1ccc(Br)cc1)C(=O)O.[K+].[OH-].
What is the InChIKey of potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide?
The InChIKey is GZUUVRISXIDJRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13BrO4.C10H9BrO4.K.H2O/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8;11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15;;/h3-6,10H,7H2,1-2H3;1-4,8H,5H2,(H,12,13)(H,14,15);;1H2/q;;+1;/p-1.
What are the key properties of potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide?
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide has a molecular weight of 630.32 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide is sourced from PubChem (CID 158415250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).