6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one

C21H23BrO3 — CID 70597286

IUPAC6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one
SMILESCC1(O)CC(=O)OC(CCc2ccccc2Cc2ccccc2)C1Br
InChIInChI=1S/C21H23BrO3/c1-21(24)14-19(23)25-18(20(21)22)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,18,20,24H,11-14H2,1H3
InChIKeyNVUGLXHOSSKPPI-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.04
Rot. Bonds5

About 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one

6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one (PubChem CID 70597286) has the molecular formula C21H23BrO3 and a molecular weight of 403.32 g/mol. Its IUPAC name is 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one.

Molecular Properties

Compound Name6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one
PubChem CID70597286
Molecular FormulaC21H23BrO3
Molecular Weight403.32 g/mol
Exact Mass402.08
IUPAC Name6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one
SMILESCC1(O)CC(=O)OC(CCc2ccccc2Cc2ccccc2)C1Br
InChIInChI=1S/C21H23BrO3/c1-21(24)14-19(23)25-18(20(21)22)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,18,20,24H,11-14H2,1H3
InChIKeyNVUGLXHOSSKPPI-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzylphenyl)ethanol;ethane
CID 145371338
(5R)-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 45103169
(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
CID 101034778
4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one
CID 23466030
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate
CID 102090855
2-benzylphenol;ethane
CID 91068983
(2S)-7-benzyl-2-methyl-2,3-dihydroinden-1-one
CID 102109576
2-[2-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid
CID 174162605
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one?
The IUPAC name of 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one (CID 70597286) is 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one.
What is the SMILES notation for 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one?
The canonical SMILES for 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one is CC1(O)CC(=O)OC(CCc2ccccc2Cc2ccccc2)C1Br.
What is the InChIKey of 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one?
The InChIKey is NVUGLXHOSSKPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO3/c1-21(24)14-19(23)25-18(20(21)22)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,18,20,24H,11-14H2,1H3.
What are the key properties of 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one?
6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one has a molecular weight of 403.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-benzylphenyl)ethyl]-5-bromo-4-hydroxy-4-methyloxan-2-one is sourced from PubChem (CID 70597286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).