ChemDB: Chemical Search
Download
Chemical ID: 4352172
Chemical ID:
4352172
Name [?]:
1-allyl-4-(4-bromobenzoyl)-5-(2-chlorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
C=CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccccc3Cl
InChi [?]:
InChI=1/C20H15BrClNO3/c1-2-11-23-17(14-5-3-4-6-15(14)22)16(19(25)20(23)26)18(24)12-7-9-13(21)10-8-12/h2-10,17,25H,1,11H2
InChi Info:
AuxInfo=1/0/N:1,2,22,23,21,24,14,18,15,17,3,13,16,20,25,6,5,11,7,8,19,26,4,12,10,9/E:(7,8)(9,10)/rA:26cCCCNCCCCOOCOCCCCCCBrCCCCCCCl/rB:d1;s2;s3;s4;s5;d6;s4s7;d8;s7;s6;d11;s11;s13;d14;s15;d16;d13s17;s16;s5;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15BrClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2373 |
Area: | 541.418 |
Solvation: | -3.29812 |
Coulombic: | -46.6945 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 432.695 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.23 |
LogP (Chemaxon): | 4.27 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|