ChemDB: Chemical Search
Download
Chemical ID: 4816390
Chemical ID:
4816390
Name [?]:
4-(4-butoxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(4-ethylphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)CC)CCCN(C)C)O
InChi [?]:
InChI=1/C29H38N2O4/c1-6-8-18-35-23-14-15-24(20(3)19-23)27(32)25-26(22-12-10-21(7-2)11-13-22)31(29(34)28(25)33)17-9-16-30(4)5/h10-15,19,26,33H,6-9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,28,12,33,34,2,27,3,30,23,25,22,26,7,8,31,29,4,11,10,24,21,6,9,15,20,13,16,17,32,19,14,35,18,5/E:(4,5)(10,11)(12,13)/rA:35cCCCCOCCCCCCCCOCCCONCCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s19;s29;s30;s31;s32;s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3625 |
Area: | 754.318 |
Solvation: | -5.49541 |
Coulombic: | -56.7053 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.01 |
LogP (Chemaxon): | 1.73 |
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 |
---|