ChemDB: Chemical Search
Download
Chemical ID: 7033890
Chemical ID:
7033890
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-1-(2-dimethylaminoethyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C29H38N2O6/c1-6-9-18-37-23-15-12-21(19-24(23)36-8-3)26-25(28(33)29(34)31(26)17-16-30(4)5)27(32)20-10-13-22(14-11-20)35-7-2/h10-15,19,26,33H,6-9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,37,14,24,25,2,36,13,3,30,34,8,31,33,7,22,21,4,10,29,9,32,6,11,16,15,27,17,18,23,20,28,26,19,35,12,5/E:(4,5)(10,11)(13,14)/rA:37cCCCCOCCCCCCOCCCCCCONCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s23;s17;s16;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5748 |
Area: | 812.749 |
Solvation: | -8.74395 |
Coulombic: | -69.5715 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.72 |
LogP (Chemaxon): | 0.81 |
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 |
---|