3-(4-Bromophenyl)-5,5-dimethyl-4-phenylfuran-2-one
PubChem CID
168329060
Structure
Molecular Formula
Molecular Weight
343.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2023-06-28
- Modify:2024-12-06
Chemical Structure Depiction
COD Number
Associated Article
Qi, Chaorong; Peng, Youbin; Wang, Lu; Ren, Yanwei; Jiang, Huanfeng. Copper-Catalyzed [2 + 3] Cyclization of α-Hydroxyl Ketones and Arylacetonitriles: Access to Multisubstituted Butenolides and Oxazoles.. The Journal of organic chemistry 2018;83(19):11926-11935. DOI: 10.1021/acs.joc.8b01822
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
9.2983 Å
b
9.5365 Å
c
10.425 Å
α
107.87 °
β
104.21 °
γ
109.44 °
Z
2
Z'
1
Residual factor
0.0880
3-(4-bromophenyl)-5,5-dimethyl-4-phenylfuran-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C18H15BrO2/c1-18(2)16(13-6-4-3-5-7-13)15(17(20)21-18)12-8-10-14(19)11-9-12/h3-11H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
YPBQTNZAHMZMID-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1(C(=C(C(=O)O1)C2=CC=C(C=C2)Br)C3=CC=CC=C3)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C18H15BrO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
343.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
342.02554 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
342.02554 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
438
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- PubChem
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