1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one

C14H19BrO4 — CID 103523137

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one
SMILESCCC(C)(OC)C(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H19BrO4/c1-6-14(2,19-5)13(16)9-7-8-10(17-3)11(15)12(9)18-4/h7-8H,6H2,1-5H3
InChIKeySWDVZAGRMCKPCI-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.46
Rot. Bonds6

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one

1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one (PubChem CID 103523137) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one
PubChem CID103523137
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one
SMILESCCC(C)(OC)C(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H19BrO4/c1-6-14(2,19-5)13(16)9-7-8-10(17-3)11(15)12(9)18-4/h7-8H,6H2,1-5H3
InChIKeySWDVZAGRMCKPCI-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-methylbutan-1-one
CID 103523138
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one
CID 103524317
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one
CID 103523139
1-(3-bromo-2,4-dimethoxyphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 103523078
2-methoxy-1-(2-methoxy-3,4-dimethylphenyl)-2-methylbutan-1-one
CID 103433056
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanone
CID 107977574
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one (CID 103523137) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one is CCC(C)(OC)C(=O)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one?
The InChIKey is SWDVZAGRMCKPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-6-14(2,19-5)13(16)9-7-8-10(17-3)11(15)12(9)18-4/h7-8H,6H2,1-5H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one?
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one has a molecular weight of 331.21 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 103523137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).