ChemDB: Chemical Search
Download
Chemical ID: 4401406
Chemical ID:
4401406
Name [?]:
5-(3-bromophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCN(C)C)O
InChi [?]:
InChI=1/C24H27BrN2O4/c1-15-13-17(9-10-19(15)31-4)22(28)20-21(16-7-5-8-18(25)14-16)27(24(30)23(20)29)12-6-11-26(2)3/h5,7-10,13-14,21,29H,6,11-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,30,9,20,26,19,21,5,6,27,25,3,23,2,18,4,22,7,12,17,10,13,14,24,28,16,11,31,15,8/E:(2,3)/rA:31cCCCCCCCOCCOCCCONCCCCCCCBrCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;s28;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27BrN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7647 |
Area: | 690.28 |
Solvation: | -5.49225 |
Coulombic: | -55.4795 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 487.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.35 |
LogP (Chemaxon): | 0.37 |
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 |
---|