ChemDB: Chemical Search
Download
Chemical ID: 4126777
Chemical ID:
4126777
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-5-(4-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(CC)CC)O
InChi [?]:
InChI=1/C28H35FN2O4/c1-5-8-17-35-23-14-11-21(18-19(23)4)26(32)24-25(20-9-12-22(29)13-10-20)31(28(34)27(24)33)16-15-30(6-2)7-3/h9-14,18,25,33H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,34,12,2,31,33,3,22,26,8,23,25,7,29,28,4,10,11,21,9,24,6,15,20,13,16,17,27,30,19,14,35,18,5/E:(2,3)(6,7)(9,10)(12,13)/rA:35cCCCCOCCCCCCCCOCCCONCCCCCCCFCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;s30;s31;s30;s33;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35FN2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0017 |
Area: | 767.531 |
Solvation: | -6.18654 |
Coulombic: | -60.0435 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.587 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.55 |
LogP (Chemaxon): | 1.85 |
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 |
---|