ChemDB: Chemical Search
Download
Chemical ID: 7018745
Chemical ID:
7018745
Name [?]:
1-(3-dimethylaminopropyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCCN(C)C)O)C
InChi [?]:
InChI=1/C28H36N2O3/c1-18-9-10-19(2)22(17-18)25(31)23-24(20-11-13-21(14-12-20)28(3,4)5)30(27(33)26(23)32)16-8-15-29(6)7/h9-14,17,24,32H,8,15-16H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,33,23,24,25,30,31,27,3,4,17,21,18,20,28,26,7,2,5,16,19,6,10,15,8,11,12,22,29,14,9,32,13/E:(3,4,5)(6,7)(11,12)(13,14)/rA:33cCCCCCCCCOCCCONCCCCCCCCCCCCCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;s14;s26;s27;s28;s29;s29;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O3 |
All Atoms: | 69 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7549 |
Area: | 675.443 |
Solvation: | -4.13116 |
Coulombic: | -50.0194 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.1 |
LogP (Chemaxon): | 2.09 |
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 |
---|