1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone

C14H17BrO3 — CID 103555951

IUPAC1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
SMILESCOc1ccc(C(=O)CC2(OC)CCC2)c(Br)c1
InChIInChI=1S/C14H17BrO3/c1-17-10-4-5-11(12(15)8-10)13(16)9-14(18-2)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyLJXHQJVFTSHDFX-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.60
Rot. Bonds5

About 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone

1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone (PubChem CID 103555951) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
PubChem CID103555951
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
SMILESCOc1ccc(C(=O)CC2(OC)CCC2)c(Br)c1
InChIInChI=1S/C14H17BrO3/c1-17-10-4-5-11(12(15)8-10)13(16)9-14(18-2)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyLJXHQJVFTSHDFX-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103555901
2-(1-methoxycyclobutyl)-1-(5-methoxy-1H-indol-3-yl)ethanone
CID 103555921
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone
CID 22121484
1-(2-fluorophenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103558764
2-(1-methoxycyclobutyl)-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 103556021
2-(1-methoxycyclobutyl)-1-(2-methylthiophen-3-yl)ethanone
CID 103558992
1-(4-amino-3-methylphenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103558404
1-(4-fluorophenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103555872
5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 62931067
2-(1-methoxycyclobutyl)-1-(5-methylthiophen-3-yl)ethanone
CID 103558846
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone (CID 103555951) is 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone is COc1ccc(C(=O)CC2(OC)CCC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone?
The InChIKey is LJXHQJVFTSHDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-17-10-4-5-11(12(15)8-10)13(16)9-14(18-2)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone?
1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone has a molecular weight of 313.19 g/mol, XLogP of 3.60, 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-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone is sourced from PubChem (CID 103555951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).