2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one

C24H23BrO3 — CID 154115263

IUPAC2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one
SMILESO=C(c1ccccc1)C(Br)C(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23BrO3/c25-23(24(26)21-14-8-3-9-15-21)22(28-17-20-12-6-2-7-13-20)18-27-16-19-10-4-1-5-11-19/h1-15,22-23H,16-18H2
InChIKeyCEHNMOWCZKNYNS-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.43
Rot. Bonds10

About 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one

2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one (PubChem CID 154115263) has the molecular formula C24H23BrO3 and a molecular weight of 439.35 g/mol. Its IUPAC name is 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one
PubChem CID154115263
Molecular FormulaC24H23BrO3
Molecular Weight439.35 g/mol
Exact Mass438.08
IUPAC Name2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one
SMILESO=C(c1ccccc1)C(Br)C(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23BrO3/c25-23(24(26)21-14-8-3-9-15-21)22(28-17-20-12-6-2-7-13-20)18-27-16-19-10-4-1-5-11-19/h1-15,22-23H,16-18H2
InChIKeyCEHNMOWCZKNYNS-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 5084613
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate
CID 154947729
2-bromo-3-phenylmethoxypropanoyl chloride
CID 154663472
[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate
CID 70649765
2,2-dibromoethoxymethylbenzene
CID 14668834
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one?
The IUPAC name of 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one (CID 154115263) is 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one.
What is the SMILES notation for 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one?
The canonical SMILES for 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one is O=C(c1ccccc1)C(Br)C(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one?
The InChIKey is CEHNMOWCZKNYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrO3/c25-23(24(26)21-14-8-3-9-15-21)22(28-17-20-12-6-2-7-13-20)18-27-16-19-10-4-1-5-11-19/h1-15,22-23H,16-18H2.
What are the key properties of 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one?
2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one has a molecular weight of 439.35 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one is sourced from PubChem (CID 154115263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).