ChemDB: Chemical Search
Download
Chemical ID: 7017708
Chemical ID:
7017708
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCN(CC)CC)O
InChi [?]:
InChI=1/C29H38N2O4/c1-5-8-19-35-24-12-9-11-23(20-24)27(32)25-26(22-15-13-21(4)14-16-22)31(29(34)28(25)33)18-10-17-30(6-2)7-3/h9,11-16,20,26,33H,5-8,10,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,34,26,2,31,33,3,8,28,9,7,22,24,21,25,29,27,4,11,23,20,10,6,14,19,12,15,16,30,18,13,35,17,5/E:(2,3)(6,7)(13,14)(15,16)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s31;s30;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O4 |
All Atoms: | 73 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.2469 |
Area: | 791.142 |
Solvation: | -5.53163 |
Coulombic: | -56.8258 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 478.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.96 |
LogP (Chemaxon): | 1.44 |
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 |
---|