ChemDB: Chemical Search
Download
Chemical ID: 6612841
Chemical ID:
6612841
Name [?]:
5-(4-allyloxyphenyl)-1-(3-dimethylaminopropyl)-4-(4-ethoxy-2-methyl-benzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC=C)CCCN(C)C)O
InChi [?]:
InChI=1/C28H34N2O5/c1-6-17-35-21-11-9-20(10-12-21)25-24(27(32)28(33)30(25)16-8-15-29(4)5)26(31)23-14-13-22(34-7-2)18-19(23)3/h6,9-14,18,25,32H,1,7-8,15-17H2,2-5H3
InChi Info:
AuxInfo=1/0/N:28,1,10,33,34,27,2,30,20,24,21,23,5,6,31,29,26,9,8,19,22,4,7,13,18,11,14,15,32,17,12,35,16,3,25/E:(4,5)(9,10)(11,12)/rA:35cCCOCCCCCCCCOCCCONCCCCCCCOCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s17;s29;s30;s31;s32;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3367 |
Area: | 733.489 |
Solvation: | -7.00056 |
Coulombic: | -63.7312 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.71 |
LogP (Chemaxon): | 0.44 |
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 |
---|