2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid

C18H12Br2O8 — CID 10301428

IUPAC2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccc(Br)cc1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H12Br2O8/c19-11-5-1-9(2-6-11)17(25)27-13(15(21)22)14(16(23)24)28-18(26)10-3-7-12(20)8-4-10/h1-8,13-14H,(H,21,22)(H,23,24)
InChIKeyVCRKGOQEVATOPX-UHFFFAOYSA-N
MW516.09 g/mol
LogP3.13
Rot. Bonds7

About 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid

2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid (PubChem CID 10301428) has the molecular formula C18H12Br2O8 and a molecular weight of 516.09 g/mol. Its IUPAC name is 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
PubChem CID10301428
Molecular FormulaC18H12Br2O8
Molecular Weight516.09 g/mol
Exact Mass513.89
IUPAC Name2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccc(Br)cc1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H12Br2O8/c19-11-5-1-9(2-6-11)17(25)27-13(15(21)22)14(16(23)24)28-18(26)10-3-7-12(20)8-4-10/h1-8,13-14H,(H,21,22)(H,23,24)
InChIKeyVCRKGOQEVATOPX-UHFFFAOYSA-N
XLogP3.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.09
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
(2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385774
(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126386006
(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126381769
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
tridecan-5-yl 4-bromobenzoate
CID 603242
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
2-amino-3-benzoyloxybutanedioic acid
CID 10198923

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid?
The IUPAC name of 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid (CID 10301428) is 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid.
What is the SMILES notation for 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid?
The canonical SMILES for 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid is O=C(OC(C(=O)O)C(OC(=O)c1ccc(Br)cc1)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid?
The InChIKey is VCRKGOQEVATOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2O8/c19-11-5-1-9(2-6-11)17(25)27-13(15(21)22)14(16(23)24)28-18(26)10-3-7-12(20)8-4-10/h1-8,13-14H,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid?
2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid has a molecular weight of 516.09 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid is sourced from PubChem (CID 10301428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).