ChemDB: Chemical Search
Download
Chemical ID: 4836725
Chemical ID:
4836725
Name [?]:
3-hydroxy-5-(4-isopropylphenyl)-4-(3-methoxybenzoyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)c1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C28H34N2O5/c1-19(2)20-8-10-21(11-9-20)25-24(26(31)22-6-4-7-23(18-22)34-3)27(32)28(33)30(25)13-5-12-29-14-16-35-17-15-29/h4,6-11,18-19,25,32H,5,12-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,35,30,17,29,31,5,9,6,8,18,16,20,24,21,23,33,2,4,7,28,32,11,10,26,12,13,19,15,27,25,14,34,22/E:(1,2)(8,9)(10,11)(14,15)(16,17)/rA:35cCCCCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s20;s21;s22;s19s23;s12;s11;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6795 |
Area: | 748.736 |
Solvation: | -7.03889 |
Coulombic: | -63.8873 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 478.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.33 |
LogP (Chemaxon): | 1.19 |
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 |
---|