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

C14H19BrO4 — CID 103524399

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
SMILESCOCC(C)CC(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H19BrO4/c1-9(8-17-2)7-11(16)10-5-6-12(18-3)13(15)14(10)19-4/h5-6,9H,7-8H2,1-4H3
InChIKeyBHBGEROZNRSXEK-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.32
Rot. Bonds7

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

1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one (PubChem CID 103524399) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
PubChem CID103524399
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
SMILESCOCC(C)CC(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H19BrO4/c1-9(8-17-2)7-11(16)10-5-6-12(18-3)13(15)14(10)19-4/h5-6,9H,7-8H2,1-4H3
InChIKeyBHBGEROZNRSXEK-UHFFFAOYSA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
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)-2-phenoxyethanone
CID 103523048
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
CID 14276515
1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 82494135
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
CID 103524254
1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 103524247

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one (CID 103524399) is 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one is COCC(C)CC(=O)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one?
The InChIKey is BHBGEROZNRSXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-9(8-17-2)7-11(16)10-5-6-12(18-3)13(15)14(10)19-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one?
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one has a molecular weight of 331.21 g/mol, XLogP of 3.32, 7 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)-4-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 103524399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).