1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone

C14H17BrO3 — CID 103162365

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
SMILESCOc1cc(Br)c(C(=O)CC2CCC2)cc1OC
InChIInChI=1S/C14H17BrO3/c1-17-13-7-10(11(15)8-14(13)18-2)12(16)6-9-4-3-5-9/h7-9H,3-6H2,1-2H3
InChIKeyYESQLGYDFPJOCP-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.84
Rot. Bonds5

About 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone

1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone (PubChem CID 103162365) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
PubChem CID103162365
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
SMILESCOc1cc(Br)c(C(=O)CC2CCC2)cc1OC
InChIInChI=1S/C14H17BrO3/c1-17-13-7-10(11(15)8-14(13)18-2)12(16)6-9-4-3-5-9/h7-9H,3-6H2,1-2H3
InChIKeyYESQLGYDFPJOCP-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
CID 65439529
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103555901
2-cyclobutyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 103162387
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone
CID 114457392
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
1-(5-amino-2-bromophenyl)-2-cyclopentylethanone
CID 116602873
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone (CID 103162365) is 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone is COc1cc(Br)c(C(=O)CC2CCC2)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone?
The InChIKey is YESQLGYDFPJOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-17-13-7-10(11(15)8-14(13)18-2)12(16)6-9-4-3-5-9/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone?
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone has a molecular weight of 313.19 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone is sourced from PubChem (CID 103162365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).