1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one

C12H15BrO3 — CID 117463007

IUPAC1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one
SMILESCOCc1cc(Br)cc(OC)c1CC(C)=O
InChIInChI=1S/C12H15BrO3/c1-8(14)4-11-9(7-15-2)5-10(13)6-12(11)16-3/h5-6H,4,7H2,1-3H3
InChIKeyLDNDBYQKLKKOLL-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.74
Rot. Bonds5

About 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one

1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one (PubChem CID 117463007) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one
PubChem CID117463007
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one
SMILESCOCc1cc(Br)cc(OC)c1CC(C)=O
InChIInChI=1S/C12H15BrO3/c1-8(14)4-11-9(7-15-2)5-10(13)6-12(11)16-3/h5-6H,4,7H2,1-3H3
InChIKeyLDNDBYQKLKKOLL-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-N-methylethanamine
CID 117465307
1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-amine
CID 117465285
1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]ethanol
CID 117439689
1-(2-chloro-6-methoxy-4-methylphenyl)propan-2-one
CID 84782491
dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate
CID 624194
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
1-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propan-2-one
CID 84713496
1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
CID 117466719
1-[2-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 83883722
(4-bromo-2,6-dimethoxyphenyl)methanamine
CID 130139852
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
1-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propan-2-one
CID 117349006

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one (CID 117463007) is 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one is COCc1cc(Br)cc(OC)c1CC(C)=O.
What is the InChIKey of 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one?
The InChIKey is LDNDBYQKLKKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-8(14)4-11-9(7-15-2)5-10(13)6-12(11)16-3/h5-6H,4,7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one?
1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one has a molecular weight of 287.15 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 117463007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).