1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone

C15H19BrO4 — CID 103555901

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
SMILESCOc1cc(Br)c(C(=O)CC2(OC)CCC2)cc1OC
InChIInChI=1S/C15H19BrO4/c1-18-13-7-10(11(16)8-14(13)19-2)12(17)9-15(20-3)5-4-6-15/h7-8H,4-6,9H2,1-3H3
InChIKeyROUGXWFUQBVJRE-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.61
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone

1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone (PubChem CID 103555901) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
PubChem CID103555901
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
SMILESCOc1cc(Br)c(C(=O)CC2(OC)CCC2)cc1OC
InChIInChI=1S/C15H19BrO4/c1-18-13-7-10(11(16)8-14(13)19-2)12(17)9-15(20-3)5-4-6-15/h7-8H,4-6,9H2,1-3H3
InChIKeyROUGXWFUQBVJRE-UHFFFAOYSA-N
XLogP3.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103555951
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
CID 103162365
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
2-(1-methoxycyclobutyl)-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 103556021
1-(4-amino-3-methylphenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103558404
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
2-(1-methoxycyclobutyl)-1-(5-methylthiophen-3-yl)ethanone
CID 103558846
1-(2-fluorophenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103558764
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
2-(1-methoxycyclobutyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 103558943
2-(1-methoxycyclobutyl)-1-(2-methylthiophen-3-yl)ethanone
CID 103558992

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone (CID 103555901) is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone is COc1cc(Br)c(C(=O)CC2(OC)CCC2)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone?
The InChIKey is ROUGXWFUQBVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-18-13-7-10(11(16)8-14(13)19-2)12(17)9-15(20-3)5-4-6-15/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone?
1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone has a molecular weight of 343.22 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone is sourced from PubChem (CID 103555901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).