1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone

C17H25BrO3 — CID 43800057

IUPAC1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone
SMILESCCCCCCC(C)OCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H25BrO3/c1-4-5-6-7-8-13(2)21-12-16(19)14-9-10-17(20-3)15(18)11-14/h9-11,13H,4-8,12H2,1-3H3
InChIKeyBLJDCAWFEQCXEX-UHFFFAOYSA-N
MW357.29 g/mol
LogP5.02
Rot. Bonds10

About 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone

1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone (PubChem CID 43800057) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone
PubChem CID43800057
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone
SMILESCCCCCCC(C)OCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H25BrO3/c1-4-5-6-7-8-13(2)21-12-16(19)14-9-10-17(20-3)15(18)11-14/h9-11,13H,4-8,12H2,1-3H3
InChIKeyBLJDCAWFEQCXEX-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.29
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone
CID 43800020
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
2-octan-2-yloxy-1-(4-propan-2-ylphenyl)ethanone
CID 43800065
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
CID 43799010
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone
CID 43800051
1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
CID 103403826
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone (CID 43800057) is 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone is CCCCCCC(C)OCC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone?
The InChIKey is BLJDCAWFEQCXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-4-5-6-7-8-13(2)21-12-16(19)14-9-10-17(20-3)15(18)11-14/h9-11,13H,4-8,12H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone?
1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone has a molecular weight of 357.29 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone is sourced from PubChem (CID 43800057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).