2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial

C18H16Br2O4 — CID 71345208

IUPAC2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial
SMILESO=CC(O)(C(Br)c1ccccc1)C(O)(C=O)C(Br)c1ccccc1
InChIInChI=1S/C18H16Br2O4/c19-15(13-7-3-1-4-8-13)17(23,11-21)18(24,12-22)16(20)14-9-5-2-6-10-14/h1-12,15-16,23-24H
InChIKeyZFVYPCNDXKTVJU-UHFFFAOYSA-N
MW456.13 g/mol
LogP3.12
Rot. Bonds7

About 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial

2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial (PubChem CID 71345208) has the molecular formula C18H16Br2O4 and a molecular weight of 456.13 g/mol. Its IUPAC name is 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial.

Molecular Properties

Compound Name2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial
PubChem CID71345208
Molecular FormulaC18H16Br2O4
Molecular Weight456.13 g/mol
Exact Mass453.94
IUPAC Name2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial
SMILESO=CC(O)(C(Br)c1ccccc1)C(O)(C=O)C(Br)c1ccccc1
InChIInChI=1S/C18H16Br2O4/c19-15(13-7-3-1-4-8-13)17(23,11-21)18(24,12-22)16(20)14-9-5-2-6-10-14/h1-12,15-16,23-24H
InChIKeyZFVYPCNDXKTVJU-UHFFFAOYSA-N
XLogP3.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.13
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-phenylbutanedioic acid
CID 18967008
(1-bromo-2,2,2-triphenylethyl)benzene
CID 141334125
(1,2,2-tribromo-2-nitroethyl)benzene
CID 15311500
methanol;2-phenyl-2-sulfanylacetaldehyde
CID 177056526
(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
2,2-difluoro-3-phenylbutanedial
CID 154371433
2-hydroxy-3-methyl-2-phenylbutanal
CID 12859212
[bromo(phenyl)methyl]phosphonic acid
CID 11736830
(2S)-2-bromo-2-phenylacetate
CID 7000043
methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate
CID 138982221

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial?
The IUPAC name of 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial (CID 71345208) is 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial.
What is the SMILES notation for 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial?
The canonical SMILES for 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial is O=CC(O)(C(Br)c1ccccc1)C(O)(C=O)C(Br)c1ccccc1.
What is the InChIKey of 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial?
The InChIKey is ZFVYPCNDXKTVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O4/c19-15(13-7-3-1-4-8-13)17(23,11-21)18(24,12-22)16(20)14-9-5-2-6-10-14/h1-12,15-16,23-24H.
What are the key properties of 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial?
2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial has a molecular weight of 456.13 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial is sourced from PubChem (CID 71345208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).