ChemDB: Chemical Search
Download
Chemical ID: 6614877
Chemical ID:
6614877
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-(4-methoxyphenyl)-4-(2-methyl-4-propoxy-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCCN(CC)CC)O
InChi [?]:
InChI=1/C29H38N2O5/c1-6-18-36-23-14-15-24(20(4)19-23)27(32)25-26(21-10-12-22(35-5)13-11-21)31(29(34)28(25)33)17-9-16-30(7-2)8-3/h10-15,19,26,33H,6-9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,35,11,27,2,32,34,29,21,25,22,24,6,7,30,28,3,10,9,20,23,5,8,14,19,12,15,16,31,18,13,36,17,26,4/E:(2,3)(7,8)(10,11)(12,13)/rA:36cCCCOCCCCCCCCOCCCONCCCCCCCOCCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s18;s28;s29;s30;s31;s32;s31;s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.082 |
Area: | 755.417 |
Solvation: | -6.80345 |
Coulombic: | -62.7349 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.3 |
LogP (Chemaxon): | 0.78 |
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 |
---|