ChemDB: Chemical Search
Download
Chemical ID: 4356505
Chemical ID:
4356505
Name [?]:
1-benzyl-3-hydroxy-5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)Cc4ccccc4)O
InChi [?]:
InChI=1/C26H23NO4/c1-17-8-10-20(11-9-17)24(28)22-23(19-12-14-21(31-2)15-13-19)27(26(30)25(22)29)16-18-6-4-3-5-7-18/h3-15,23,29H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,28,27,29,26,30,3,7,4,6,17,21,18,20,24,2,25,16,5,19,10,15,8,11,12,14,9,31,13,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31cCCCCCCCCOCCCONCCCCCCCOCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;d26;s27;d28;d25s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23NO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7882 |
Area: | 640.057 |
Solvation: | -5.21327 |
Coulombic: | -52.7949 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.22 |
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 |
---|