Cas no 83431-81-6 ( )
structure
Product Name:
CAS No:83431-81-6
MF:C25H40N2O2
MW:400.5973072052
CID:988878
PubChem ID:300763
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
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- (6Z)-6-(5-heptadecyl-3H-1,3,4-oxadiazol-2-ylidene)cyclohexa-2,4-dien-1-one
- 83431-81-6
- DTXSID40419394
- NSC176076
- NSC-176076
-
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- Inchi： 1S/C25H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-26-27-25(29-24)22-19-17-18-20-23(22)28/h17-20,28H,2-16,21H2,1H3
- InChI Key： HVDUQRMEQQIGOC-UHFFFAOYSA-N
- SMILES： O1C(C2C=CC=CC=2O)=NN=C1CCCCCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 400.308978523g/mol
- Monoisotopic Mass: 400.308978523g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 29
- Rotatable Bond Count: 17
- Complexity: 380
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 9.8
- Topological Polar Surface Area: 59.2?2
Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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