ChemDB: Chemical Search
Download
Chemical ID: 4864018
Chemical ID:
4864018
Name [?]:
1-(3-diethylaminopropyl)-5-(4-ethoxy-3-methoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(c(c3)OC)OCC
InChi [?]:
InChI=1/C28H36N2O6/c1-6-29(7-2)16-9-17-30-25(20-12-15-22(36-8-3)23(18-20)35-5)24(27(32)28(30)33)26(31)19-10-13-21(34-4)14-11-19/h10-15,18,25,32H,6-9,16-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,36,25,33,2,4,35,7,19,23,27,20,22,28,6,8,31,18,26,21,29,30,11,10,16,12,13,3,9,17,15,14,24,32,34/E:(1,2)(6,7)(10,11)(13,14)/rA:36cCCNCCCCCNCCCCOOCOCCCCCCOCCCCCCCOCOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s10;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3013 |
Area: | 770.195 |
Solvation: | -8.95355 |
Coulombic: | -68.5548 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 496.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.16 |
LogP (Chemaxon): | -0.41 |
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 |
---|