ChemDB: Chemical Search
Download
Chemical ID: 4858561
Chemical ID:
4858561
Name [?]:
1-(2-dimethylaminoethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C24H27FN2O4/c1-4-14-31-19-7-5-6-17(15-19)21-20(22(28)16-8-10-18(25)11-9-16)23(29)24(30)27(21)13-12-26(2)3/h5-11,15,21,29H,4,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,21,2,7,8,6,26,30,27,29,18,17,3,10,25,9,28,5,12,11,23,13,14,31,19,16,24,22,15,4/E:(2,3)(8,9)(10,11)/rA:31cCCCOCCCCCCCCCCONCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s19;s13;s12;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27FN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5825 |
Area: | 673.422 |
Solvation: | -6.25309 |
Coulombic: | -59.4581 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.481 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.91 |
LogP (Chemaxon): | 0.36 |
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 |
---|