ChemDB: Chemical Search
Download
Chemical ID: 5667072
Chemical ID:
5667072
Name [?]:
1-butyl-4-[(4-chlorophenyl)-hydroxy-methylene]-5-(2-fluorophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CCCCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3ccccc3F
InChi [?]:
InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(15-6-4-5-7-16(15)23)17(20(26)21(24)27)19(25)13-8-10-14(22)11-9-13/h4-11,18,25H,2-3,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,23,24,22,25,10,14,11,13,4,9,12,21,26,7,6,8,17,19,15,27,5,16,18,20/E:(8,9)(10,11)/rA:27cCCCCNCCCCCCCCCClOCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s8;s7;d17;s5s17;d19;s6;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClFNO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1628 |
Area: | 556.335 |
Solvation: | -3.74557 |
Coulombic: | -50.1388 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.832 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.69 |
LogP (Chemaxon): | 3.64 |
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 |
---|