1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone

C16H23BrO3 — CID 43800136

IUPAC1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
SMILESCCCCCCCOCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H23BrO3/c1-3-4-5-6-7-10-20-12-15(18)13-8-9-16(19-2)14(17)11-13/h8-9,11H,3-7,10,12H2,1-2H3
InChIKeyUORFBZLLQPJJKW-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.63
Rot. Bonds10

About 1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone

1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone (PubChem CID 43800136) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
PubChem CID43800136
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
SMILESCCCCCCCOCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H23BrO3/c1-3-4-5-6-7-10-20-12-15(18)13-8-9-16(19-2)14(17)11-13/h8-9,11H,3-7,10,12H2,1-2H3
InChIKeyUORFBZLLQPJJKW-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.63
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-[3-(2-methoxyethoxy)propoxy]ethanone
CID 103403826
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
CID 43799010
1-(3-bromo-4-methoxyphenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178988
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone
CID 43800057
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
1-(4-ethylphenyl)-2-heptoxyethanone
CID 43800138
[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-heptoxyethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone (CID 43800136) is 1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone is CCCCCCCOCC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone?
The InChIKey is UORFBZLLQPJJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-3-4-5-6-7-10-20-12-15(18)13-8-9-16(19-2)14(17)11-13/h8-9,11H,3-7,10,12H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone?
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone has a molecular weight of 343.26 g/mol, XLogP of 4.63, 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-heptoxyethanone is sourced from PubChem (CID 43800136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).