ChemDB: Chemical Search
Download
Chemical ID: 4857172
Chemical ID:
4857172
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-4-(4-methoxybenzoyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C28H36N2O5/c1-5-19-35-23-15-9-20(10-16-23)25-24(26(31)21-11-13-22(34-4)14-12-21)27(32)28(33)30(25)18-8-17-29(6-2)7-3/h9-16,25,32H,5-8,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,24,35,2,21,23,18,7,9,29,33,30,32,6,10,19,17,3,8,28,31,5,12,11,26,13,14,20,16,27,25,15,34,4/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:35cCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s20;s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7568 |
Area: | 780.986 |
Solvation: | -6.76781 |
Coulombic: | -63.0041 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 480.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.87 |
LogP (Chemaxon): | 0.31 |
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 |
---|