1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one

C16H14Br2O3 — CID 79406329

IUPAC1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one
SMILESCOc1cc(Br)c(OCC(=O)Cc2ccccc2)cc1Br
InChIInChI=1S/C16H14Br2O3/c1-20-15-8-14(18)16(9-13(15)17)21-10-12(19)7-11-5-3-2-4-6-11/h2-6,8-9H,7,10H2,1H3
InChIKeyRYMVHBHYTWLMDZ-UHFFFAOYSA-N
MW414.09 g/mol
LogP4.41
Rot. Bonds6

About 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one

1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one (PubChem CID 79406329) has the molecular formula C16H14Br2O3 and a molecular weight of 414.09 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one
PubChem CID79406329
Molecular FormulaC16H14Br2O3
Molecular Weight414.09 g/mol
Exact Mass411.93
IUPAC Name1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one
SMILESCOc1cc(Br)c(OCC(=O)Cc2ccccc2)cc1Br
InChIInChI=1S/C16H14Br2O3/c1-20-15-8-14(18)16(9-13(15)17)21-10-12(19)7-11-5-3-2-4-6-11/h2-6,8-9H,7,10H2,1H3
InChIKeyRYMVHBHYTWLMDZ-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270
1-phenyl-3-(2-propan-2-ylphenoxy)propan-2-one
CID 43799955
1-(2,5-dichlorophenoxy)-3-phenylpropan-2-one
CID 62028938
1-(2-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 62031562
[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]methanamine
CID 79416158
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 79407875
1-(3,5-dichlorophenoxy)-3-phenylpropan-2-one
CID 62033281
1-(4-bromo-2,5-dimethoxyphenyl)-2-(4-bromophenyl)ethanone
CID 105056472
2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1010757
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
N-(4-amino-2-bromo-6-methoxyphenyl)-2-phenylacetamide
CID 100828478

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one?
The IUPAC name of 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one (CID 79406329) is 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one?
The canonical SMILES for 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one is COc1cc(Br)c(OCC(=O)Cc2ccccc2)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one?
The InChIKey is RYMVHBHYTWLMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O3/c1-20-15-8-14(18)16(9-13(15)17)21-10-12(19)7-11-5-3-2-4-6-11/h2-6,8-9H,7,10H2,1H3.
What are the key properties of 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one?
1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one has a molecular weight of 414.09 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one is sourced from PubChem (CID 79406329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).