1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione

C15H13BrO3 — CID 43321253

IUPAC1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2cccc(Br)c2)c(C)o1
InChIInChI=1S/C15H13BrO3/c1-9-6-13(10(2)19-9)15(18)8-14(17)11-4-3-5-12(16)7-11/h3-7H,8H2,1-2H3
InChIKeyTYIXODPUJZJZHM-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.11
Rot. Bonds4

About 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione

1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione (PubChem CID 43321253) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
PubChem CID43321253
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2cccc(Br)c2)c(C)o1
InChIInChI=1S/C15H13BrO3/c1-9-6-13(10(2)19-9)15(18)8-14(17)11-4-3-5-12(16)7-11/h3-7H,8H2,1-2H3
InChIKeyTYIXODPUJZJZHM-UHFFFAOYSA-N
XLogP4.11
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylfuran-3-yl)-3-phenylpropane-1,3-dione
CID 43321269
1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 82967731
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
CID 79679462
N'-benzoyl-2,5-dimethylfuran-3-carbohydrazide
CID 4808565
1-(3-bromophenyl)butan-1-one
CID 18417701
N-(3-acetylphenyl)-2,5-dimethylfuran-3-carboxamide
CID 4057606
1-(2,5-dimethylfuran-3-yl)-2-(methylamino)ethanone
CID 96737699
N'-(4-bromobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2715709
1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62745023
3-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 47344966
1-(3-bromophenyl)-2-iodoethanone
CID 22380807

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The IUPAC name of 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione (CID 43321253) is 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione is Cc1cc(C(=O)CC(=O)c2cccc(Br)c2)c(C)o1.
What is the InChIKey of 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The InChIKey is TYIXODPUJZJZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-9-6-13(10(2)19-9)15(18)8-14(17)11-4-3-5-12(16)7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione has a molecular weight of 321.17 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione is sourced from PubChem (CID 43321253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).