ChemDB: Chemical Search
Download
Chemical ID: 4835416
Chemical ID:
4835416
Name [?]:
4-benzoyl-3-hydroxy-1-(2-methoxyethyl)-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C24H27NO4/c1-24(2,3)18-12-10-16(11-13-18)20-19(21(26)17-8-6-5-7-9-17)22(27)23(28)25(20)14-15-29-4/h5-13,20,27H,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,27,26,28,25,29,7,9,6,10,17,18,8,24,5,12,11,22,13,14,2,16,23,21,15,19/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:29cCCCCCCCCCCCCCCONCCOCOCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s13;s12;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27NO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9457 |
Area: | 619.016 |
Solvation: | -4.52971 |
Coulombic: | -53.7136 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 393.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.83 |
LogP (Chemaxon): | 3.69 |
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 |
---|