ChemDB: Chemical Search
Download
Chemical ID: 6597642
Chemical ID:
6597642
Name [?]:
4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccccc3F
InChi [?]:
InChI=1/C21H19F2NO4/c1-28-12-4-11-24-18(15-5-2-3-6-16(15)23)17(20(26)21(24)27)19(25)13-7-9-14(22)10-8-13/h2-3,5-10,18,26H,4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,4,23,26,16,20,17,19,5,3,15,18,22,27,8,7,13,9,10,21,28,6,14,12,11,2/E:(7,8)(9,10)/rA:28cCOCCCNCCCCOOCOCCCCCCFCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19F2NO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.02074 |
Area: | 572.1 |
Solvation: | -7.28175 |
Coulombic: | -57.6401 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.69 |
LogP (Chemaxon): | 2.39 |
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 |
---|