3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione

C16H13BrO3 — CID 141009493

IUPAC3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione
SMILESCOc1ccc(Br)c(CC(=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C16H13BrO3/c1-20-13-7-8-14(17)12(9-13)10-15(18)16(19)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyGUVRYSMBCNRTPM-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.45
Rot. Bonds5

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

3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione (PubChem CID 141009493) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione
PubChem CID141009493
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione
SMILESCOc1ccc(Br)c(CC(=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C16H13BrO3/c1-20-13-7-8-14(17)12(9-13)10-15(18)16(19)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyGUVRYSMBCNRTPM-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-5-methoxyphenyl)-1-phenylpropan-1-one
CID 11392992
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
1-(2-bromo-5-methoxyphenyl)-3-phenylsulfanylpropan-2-one
CID 65327335
2-(2-bromo-5-methoxyphenyl)-1-(4-bromophenyl)ethanone
CID 65327862
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 114329747
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66145597
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)ethanone
CID 114973645
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
1-(2-bromo-5-methoxyphenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 65328007
1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
CID 105102302
O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate
CID 146285646

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione (CID 141009493) is 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione is COc1ccc(Br)c(CC(=O)C(=O)c2ccccc2)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione?
The InChIKey is GUVRYSMBCNRTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-20-13-7-8-14(17)12(9-13)10-15(18)16(19)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione?
3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione has a molecular weight of 333.18 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione is sourced from PubChem (CID 141009493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).