ChemDB: Chemical Search
Download
Chemical ID: 6117391
Chemical ID:
6117391
Name [?]:
1-(3-dibutylaminopropyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(cc3)C
InChi [?]:
InChI=1/C29H37FN2O3/c1-4-6-17-31(18-7-5-2)19-8-20-32-26(22-11-9-21(3)10-12-22)25(28(34)29(32)35)27(33)23-13-15-24(30)16-14-23/h9-16,26,34H,4-8,17-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,35,2,8,3,7,11,31,33,30,34,23,27,24,26,4,6,10,12,32,29,22,25,15,14,20,16,17,28,5,13,21,19,18/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:35cCCCCNCCCCCCCNCCCCOOCOCCCCCCFCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s13s16;d17;s16;s15;d20;s20;s22;d23;s24;d25;d22s26;s25;s14;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37FN2O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0927 |
Area: | 767.035 |
Solvation: | -5.08314 |
Coulombic: | -53.9614 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 480.614 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.71 |
LogP (Chemaxon): | 2.32 |
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 |
---|