1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione

C16H13BrO4 — CID 50850566

IUPAC1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
SMILESCOc1ccc(Br)cc1C(=O)CC(=O)c1ccccc1O
InChIInChI=1S/C16H13BrO4/c1-21-16-7-6-10(17)8-12(16)15(20)9-14(19)11-4-2-3-5-13(11)18/h2-8,18H,9H2,1H3
InChIKeyIWOBNJCBKRSRAO-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.62
Rot. Bonds5

About 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione

1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione (PubChem CID 50850566) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
PubChem CID50850566
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
SMILESCOc1ccc(Br)cc1C(=O)CC(=O)c1ccccc1O
InChIInChI=1S/C16H13BrO4/c1-21-16-7-6-10(17)8-12(16)15(20)9-14(19)11-4-2-3-5-13(11)18/h2-8,18H,9H2,1H3
InChIKeyIWOBNJCBKRSRAO-UHFFFAOYSA-N
XLogP3.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889226
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
5-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 17094208
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 136866793
(5-bromo-2-methoxyphenyl)-(2,6-dimethoxyphenyl)methanone
CID 43339938
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 43023156
2-(5-bromo-2-methoxyphenyl)-1-(2-chlorophenyl)ethanone
CID 62098415
1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
CID 82132285
5-bromo-2-methoxy-N'-methylbenzohydrazide
CID 116846857

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione (CID 50850566) is 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione is COc1ccc(Br)cc1C(=O)CC(=O)c1ccccc1O.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione?
The InChIKey is IWOBNJCBKRSRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-21-16-7-6-10(17)8-12(16)15(20)9-14(19)11-4-2-3-5-13(11)18/h2-8,18H,9H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione?
1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione has a molecular weight of 349.18 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione is sourced from PubChem (CID 50850566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).