3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal

C16H13BrO3 — CID 16742886

IUPAC3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal
SMILESCOc1ccc(C(C=O)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO3/c1-20-14-8-4-11(5-9-14)15(10-18)16(19)12-2-6-13(17)7-3-12/h2-10,15H,1H3
InChIKeyOCJSNHQKWUJYGF-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.62
Rot. Bonds5

About 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal

3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal (PubChem CID 16742886) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal
PubChem CID16742886
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal
SMILESCOc1ccc(C(C=O)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO3/c1-20-14-8-4-11(5-9-14)15(10-18)16(19)12-2-6-13(17)7-3-12/h2-10,15H,1H3
InChIKeyOCJSNHQKWUJYGF-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal
CID 58695400
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
(2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one
CID 139185571
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
N-[1-(4-bromophenyl)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-2-chloroacetamide
CID 132604869
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231
1-bromo-4-[(1R,2S)-1-ethyl-2-(4-methoxyphenyl)butyl]benzene
CID 125465303
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal?
The IUPAC name of 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal (CID 16742886) is 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal?
The canonical SMILES for 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal is COc1ccc(C(C=O)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal?
The InChIKey is OCJSNHQKWUJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-20-14-8-4-11(5-9-14)15(10-18)16(19)12-2-6-13(17)7-3-12/h2-10,15H,1H3.
What are the key properties of 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal?
3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal has a molecular weight of 333.18 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal is sourced from PubChem (CID 16742886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).