1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione

C16H13BrO3 — CID 877755

IUPAC1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc(Br)cc2)c(O)c1
InChIInChI=1S/C16H13BrO3/c1-10-2-7-13(15(19)8-10)16(20)9-14(18)11-3-5-12(17)6-4-11/h2-8,19H,9H2,1H3
InChIKeyPQJACAMSQQHBIW-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.92
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione

1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione (PubChem CID 877755) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
PubChem CID877755
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc(Br)cc2)c(O)c1
InChIInChI=1S/C16H13BrO3/c1-10-2-7-13(15(19)8-10)16(20)9-14(18)11-3-5-12(17)6-4-11/h2-8,19H,9H2,1H3
InChIKeyPQJACAMSQQHBIW-UHFFFAOYSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione (CID 877755) is 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione is Cc1ccc(C(=O)CC(=O)c2ccc(Br)cc2)c(O)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione?
The InChIKey is PQJACAMSQQHBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-10-2-7-13(15(19)8-10)16(20)9-14(18)11-3-5-12(17)6-4-11/h2-8,19H,9H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione?
1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione has a molecular weight of 333.18 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 877755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).