1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one

C16H23BrO4 — CID 103523139

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one
SMILESCCOC(CC)(CC)C(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C16H23BrO4/c1-6-16(7-2,21-8-3)15(18)11-9-10-12(19-4)13(17)14(11)20-5/h9-10H,6-8H2,1-5H3
InChIKeyVPLVSAYAWQQVOH-UHFFFAOYSA-N
MW359.26 g/mol
LogP4.24
Rot. Bonds8

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one

1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one (PubChem CID 103523139) has the molecular formula C16H23BrO4 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one
PubChem CID103523139
Molecular FormulaC16H23BrO4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one
SMILESCCOC(CC)(CC)C(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C16H23BrO4/c1-6-16(7-2,21-8-3)15(18)11-9-10-12(19-4)13(17)14(11)20-5/h9-10H,6-8H2,1-5H3
InChIKeyVPLVSAYAWQQVOH-UHFFFAOYSA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.24
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-methoxy-2-methylbutan-1-one
CID 103523137
1-(3-bromo-2,4-dimethoxyphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 103523078
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
(3-bromo-2,4-dimethoxyphenyl)-(3-ethyl-2-pyridinyl)methanone
CID 103523114
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-ethoxy-2-ethylbutan-1-one?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one (CID 103523139) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one is CCOC(CC)(CC)C(=O)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one?
The InChIKey is VPLVSAYAWQQVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO4/c1-6-16(7-2,21-8-3)15(18)11-9-10-12(19-4)13(17)14(11)20-5/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one?
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one has a molecular weight of 359.26 g/mol, XLogP of 4.24, 8 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-ethoxy-2-ethylbutan-1-one is sourced from PubChem (CID 103523139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).