ChemDB: Chemical Search
Download
Chemical ID: 7015472
Chemical ID:
7015472
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3cccc(c3)OCCC
InChi [?]:
InChI=1/C29H38N2O6/c1-6-8-17-37-23-13-12-20(19-24(23)35-5)26-25(28(33)29(34)31(26)15-14-30(3)4)27(32)21-10-9-11-22(18-21)36-16-7-2/h9-13,18-19,26,33H,6-8,14-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,37,23,24,13,2,36,3,30,29,31,8,7,21,20,35,4,33,10,9,28,32,6,11,15,14,26,16,17,22,19,27,25,18,12,34,5/E:(3,4)/rA:37cCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s22;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2267 |
Area: | 812.915 |
Solvation: | -9.09622 |
Coulombic: | -69.4831 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.66 |
LogP (Chemaxon): | 0.94 |
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 |
---|