3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one

C13H15BrO3 — CID 106468696

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one
SMILESCOc1ccc(Br)cc1CC1COCCC1=O
InChIInChI=1S/C13H15BrO3/c1-16-13-3-2-11(14)7-9(13)6-10-8-17-5-4-12(10)15/h2-3,7,10H,4-6,8H2,1H3
InChIKeyRYUDZGAQMZSYKC-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.61
Rot. Bonds3

About 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one

3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one (PubChem CID 106468696) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one
PubChem CID106468696
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one
SMILESCOc1ccc(Br)cc1CC1COCCC1=O
InChIInChI=1S/C13H15BrO3/c1-16-13-3-2-11(14)7-9(13)6-10-8-17-5-4-12(10)15/h2-3,7,10H,4-6,8H2,1H3
InChIKeyRYUDZGAQMZSYKC-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 63399847
2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 81014703
N-[(5-bromo-2-methoxyphenyl)methyl]oxan-3-amine
CID 63360472
2-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 82083610
2-(5-bromo-2-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanol
CID 65350705
N-[(5-bromo-2-methoxyphenyl)methyl]-1-morpholin-3-ylmethanamine
CID 115238006
4-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926328
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
4-bromo-2-[(2-bromocyclohexyl)methyl]-1-methoxybenzene
CID 63472769
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane
CID 103847340
3-[(5-chloro-2-methoxyphenyl)methyl]morpholine
CID 82293165
3-bromo-4-[(5-bromo-2-methoxyphenyl)methyl]thiolane
CID 83189971

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one (CID 106468696) is 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one is COc1ccc(Br)cc1CC1COCCC1=O.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one?
The InChIKey is RYUDZGAQMZSYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-13-3-2-11(14)7-9(13)6-10-8-17-5-4-12(10)15/h2-3,7,10H,4-6,8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one?
3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one has a molecular weight of 299.16 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one is sourced from PubChem (CID 106468696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).