ChemDB: Chemical Search
Download
Chemical ID: 7035295
Chemical ID:
7035295
Name [?]:
4-(4-chlorobenzoyl)-1-(2-dimethylaminoethyl)-5-(3-ethoxy-4-pentoxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H35ClN2O5/c1-5-7-8-17-36-22-14-11-20(18-23(22)35-6-2)25-24(26(32)19-9-12-21(29)13-10-19)27(33)28(34)31(25)16-15-30(3)4/h9-14,18,25,33H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,25,26,2,14,3,4,31,35,9,32,34,8,23,22,5,11,30,10,33,7,12,17,16,28,18,19,36,24,21,29,27,20,13,6/E:(3,4)(9,10)(12,13)/rA:36cCCCCCOCCCCCCOCCCCCCONCCNCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;s24;s18;s17;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35ClN2O5 |
All Atoms: | 71 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8673 |
Area: | 815.126 |
Solvation: | -7.5109 |
Coulombic: | -63.5478 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 515.041 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.58 |
LogP (Chemaxon): | 1.6 |
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 |
---|