ChemDB: Chemical Search
Download
Chemical ID: 7024637
Chemical ID:
7024637
Name [?]:
4-(4-bromobenzoyl)-5-(4-fluorophenyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
c1cc(oc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Br)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H15BrFNO4/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(24)10-6-13)25(22(28)21(18)27)12-17-2-1-11-29-17/h1-11,19,27H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,17,21,24,28,18,20,25,27,5,6,23,16,19,26,3,9,8,14,10,11,22,29,7,15,13,12,4/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCOCCNCCCCOOCOCCCCCCBrCCCCCCF/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15BrFNO4 |
All Atoms: | 44 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.08512 |
Area: | 571.048 |
Solvation: | -6.19108 |
Coulombic: | -53.5496 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 456.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.56 |
LogP (Chemaxon): | 3.88 |
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 |
---|