Cas no 51135-36-5 (Benzeneacetic acid, 2-(acetylamino)-3-benzoyl-, ethyl ester)
51135-36-5 structure
Product Name:Benzeneacetic acid, 2-(acetylamino)-3-benzoyl-, ethyl ester
CAS No:51135-36-5
MF:C19H19NO4
MW:325.358465433121
CID:363150
PubChem ID:54304647
Update Time:2025-04-19
Benzeneacetic acid, 2-(acetylamino)-3-benzoyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid, 2-(acetylamino)-3-benzoyl-, ethyl ester
- ethyl 2-(2-acetamido-3-benzoylphenyl)acetate
- Ethyl (2-acetamido-3-benzoylphenyl)acetate
- SGQRIUSTBMAYKH-UHFFFAOYSA-N
- SCHEMBL11460299
- DTXSID00710455
- Ethyl 2-acetamido-3-benzoylphenylacetate
- 51135-36-5
-
- Inchi： 1S/C19H19NO4/c1-3-24-17(22)12-15-10-7-11-16(18(15)20-13(2)21)19(23)14-8-5-4-6-9-14/h4-11H,3,12H2,1-2H3,(H,20,21)
- InChI Key： SGQRIUSTBMAYKH-UHFFFAOYSA-N
- SMILES： O(CC)C(CC1C=CC=C(C(C2C=CC=CC=2)=O)C=1NC(C)=O)=O
Computed Properties
- Exact Mass: 325.13147
- Monoisotopic Mass: 325.131
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 24
- Rotatable Bond Count: 7
- Complexity: 456
- 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
- Topological Polar Surface Area: 72.5A^2
- XLogP3: 3.1
Experimental Properties
- PSA: 72.47
Benzeneacetic acid, 2-(acetylamino)-3-benzoyl-, ethyl ester Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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