1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone

C13H17BrO4 — CID 103524366

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
SMILESCOc1ccc(C(=O)COC(C)C)c(OC)c1Br
InChIInChI=1S/C13H17BrO4/c1-8(2)18-7-10(15)9-5-6-11(16-3)12(14)13(9)17-4/h5-6,8H,7H2,1-4H3
InChIKeyCXUXVVKPPPRBHK-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.07
Rot. Bonds6

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone

1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone (PubChem CID 103524366) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
PubChem CID103524366
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
SMILESCOc1ccc(C(=O)COC(C)C)c(OC)c1Br
InChIInChI=1S/C13H17BrO4/c1-8(2)18-7-10(15)9-5-6-11(16-3)12(14)13(9)17-4/h5-6,8H,7H2,1-4H3
InChIKeyCXUXVVKPPPRBHK-UHFFFAOYSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
CID 103523048
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
CID 103524399
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one
CID 103524296
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
CID 14276515
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
(3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone
CID 103523100
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
CID 103524254

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone (CID 103524366) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone is COc1ccc(C(=O)COC(C)C)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone?
The InChIKey is CXUXVVKPPPRBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-8(2)18-7-10(15)9-5-6-11(16-3)12(14)13(9)17-4/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone?
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone has a molecular weight of 317.18 g/mol, XLogP of 3.07, 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-propan-2-yloxyethanone is sourced from PubChem (CID 103524366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).