1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone

C15H19BrO4 — CID 103523120

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone
SMILESCOc1ccc(C(=O)CC2CCCCO2)c(OC)c1Br
InChIInChI=1S/C15H19BrO4/c1-18-13-7-6-11(15(19-2)14(13)16)12(17)9-10-5-3-4-8-20-10/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyAOGPIAAHEKBNNO-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.61
Rot. Bonds5

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone

1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone (PubChem CID 103523120) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone
PubChem CID103523120
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone
SMILESCOc1ccc(C(=O)CC2CCCCO2)c(OC)c1Br
InChIInChI=1S/C15H19BrO4/c1-18-13-7-6-11(15(19-2)14(13)16)12(17)9-10-5-3-4-8-20-10/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyAOGPIAAHEKBNNO-UHFFFAOYSA-N
XLogP3.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
1-(2-methoxy-4,6-dimethylphenyl)-2-(oxan-2-yl)ethanone
CID 106680079
2-(oxan-2-yl)-1-(2-propan-2-yloxyphenyl)ethanone
CID 113391238
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
CID 103524254
N-[(2-methoxyphenyl)methyl]-2-(oxan-2-yl)acetamide
CID 110410171
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
CID 55048137
1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
CID 103523048
2-[2-(oxan-2-yl)acetyl]benzohydrazide
CID 175764371
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanone
CID 107977574
N-(3-methoxy-2-pyridinyl)-N-methyl-2-(oxan-2-yl)acetamide
CID 146083443

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone (CID 103523120) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone is COc1ccc(C(=O)CC2CCCCO2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone?
The InChIKey is AOGPIAAHEKBNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-18-13-7-6-11(15(19-2)14(13)16)12(17)9-10-5-3-4-8-20-10/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone?
1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone has a molecular weight of 343.22 g/mol, XLogP of 3.61, 5 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-(oxan-2-yl)ethanone is sourced from PubChem (CID 103523120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).