1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one

C17H17BrO3 — CID 114974372

IUPAC1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2ccc(Br)cc2OC)cc1
InChIInChI=1S/C17H17BrO3/c1-20-14-7-3-12(4-8-14)5-10-16(19)15-9-6-13(18)11-17(15)21-2/h3-4,6-9,11H,5,10H2,1-2H3
InChIKeyHTWDWXPLBRODEI-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.28
Rot. Bonds6

About 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one

1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 114974372) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID114974372
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2ccc(Br)cc2OC)cc1
InChIInChI=1S/C17H17BrO3/c1-20-14-7-3-12(4-8-14)5-10-16(19)15-9-6-13(18)11-17(15)21-2/h3-4,6-9,11H,5,10H2,1-2H3
InChIKeyHTWDWXPLBRODEI-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 115369376
1-(4-bromo-2-methoxyphenyl)-3-cyclopropylpropan-1-one
CID 114978342
1-(2-chloro-4-methylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 106864975
1-(5-iodo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 43339718
1-(4-bromo-2-methoxyphenyl)-2-(3,5-dimethylphenyl)ethanone
CID 114963290
1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one
CID 42607666
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
(4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone
CID 115368728
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
1-(3-methoxynaphthalen-2-yl)-3-pyridin-4-ylpropan-1-one
CID 10684981
ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one
CID 145125132
3-(4-methoxyphenyl)-1-(3-methoxythiophen-2-yl)propan-1-one
CID 81118412

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one (CID 114974372) is 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)c2ccc(Br)cc2OC)cc1.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is HTWDWXPLBRODEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-20-14-7-3-12(4-8-14)5-10-16(19)15-9-6-13(18)11-17(15)21-2/h3-4,6-9,11H,5,10H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one?
1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 349.22 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 114974372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).