3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one

C21H17BrO3 — CID 56931658

IUPAC3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one
SMILESCCCc1cc(-c2ccccc2)oc(=O)c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrO3/c1-2-6-16-13-18(14-7-4-3-5-8-14)25-21(24)19(16)20(23)15-9-11-17(22)12-10-15/h3-5,7-13H,2,6H2,1H3
InChIKeyGTAPEUSQXPYRTO-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.25
Rot. Bonds5

About 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one

3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one (PubChem CID 56931658) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one.

Molecular Properties

Compound Name3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one
PubChem CID56931658
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one
SMILESCCCc1cc(-c2ccccc2)oc(=O)c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrO3/c1-2-6-16-13-18(14-7-4-3-5-8-14)25-21(24)19(16)20(23)15-9-11-17(22)12-10-15/h3-5,7-13H,2,6H2,1H3
InChIKeyGTAPEUSQXPYRTO-UHFFFAOYSA-N
XLogP5.25
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylbenzoyl)-6-phenyl-4-propylpyran-2-one
CID 56931655
3-amino-6-(4-bromophenyl)-4-propylpyran-2-one
CID 141241879
[3-benzoyl-4-(4-bromophenyl)-6-phenylpyran-2-ylidene]azanium
CID 102068849
3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one
CID 173457729
(4-methoxy-3-propylphenyl)-(4-phenylphenyl)methanone
CID 166044935
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
4-bromo-3,6-diphenylpyran-2-one
CID 100914705
3-benzoylcyclohepta[b]furan-2-one
CID 139790791
1-oxo-3-phenylisochromene-6-carboxylic acid
CID 17015150
ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 138984790

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one?
The IUPAC name of 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one (CID 56931658) is 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one.
What is the SMILES notation for 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one?
The canonical SMILES for 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one is CCCc1cc(-c2ccccc2)oc(=O)c1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one?
The InChIKey is GTAPEUSQXPYRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c1-2-6-16-13-18(14-7-4-3-5-8-14)25-21(24)19(16)20(23)15-9-11-17(22)12-10-15/h3-5,7-13H,2,6H2,1H3.
What are the key properties of 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one?
3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one has a molecular weight of 397.27 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one is sourced from PubChem (CID 56931658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).