ChemDB: Chemical Search
Download
Chemical ID: 4133670
Chemical ID:
4133670
Name [?]:
1-(2-diethylaminoethyl)-4-(3-fluoro-4-methyl-benzoyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(c(c3)F)C
InChi [?]:
InChI=1/C27H33FN2O4/c1-5-16-34-21-12-10-19(11-13-21)24-23(25(31)20-9-8-18(4)22(28)17-20)26(32)27(33)30(24)15-14-29(6-2)7-3/h8-13,17,24,32H,5-7,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,23,34,2,20,22,29,28,7,9,6,10,18,17,3,32,30,8,27,5,31,12,11,25,13,14,33,19,16,26,24,15,4/E:(2,3)(6,7)(10,11)(12,13)/rA:34cCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCFC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33FN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1533 |
Area: | 740.802 |
Solvation: | -6.36681 |
Coulombic: | -59.5218 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 468.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.98 |
LogP (Chemaxon): | 1.45 |
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 |
---|