ChemDB: Chemical Search
Download
Chemical ID: 4565120
Chemical ID:
4565120
Name [?]:
4-benzoyl-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-methyl-5H-pyrrol-2-one
SMILES [?]:
CN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(c(c3)OC)O
InChi [?]:
InChI=1/C19H17NO5/c1-20-16(12-8-9-13(21)14(10-12)25-2)15(18(23)19(20)24)17(22)11-6-4-3-5-7-11/h3-10,16,21,23H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,14,13,15,12,16,18,19,22,11,17,20,21,4,3,9,5,6,2,25,10,8,7,23/E:(4,5)(6,7)/rA:25cCNCCCCOOCOCCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s2s5;d6;s5;s4;d9;s9;s11;d12;s13;d14;d11s15;s3;s17;d18;s19;d20;d17s21;s21;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.91061 |
Area: | 527.254 |
Solvation: | -6.27074 |
Coulombic: | -66.2856 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.71 |
LogP (Chemaxon): | 1.69 |
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 |
---|