ChemDB: Chemical Search
Download
Chemical ID: 4126360
Chemical ID:
4126360
Name [?]:
4-(4-ethoxy-3-methyl-benzoyl)-5-(4-fluorophenyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCCN4CCOCC4)O
InChi [?]:
InChI=1/C27H31FN2O5/c1-3-35-22-10-7-20(17-18(22)2)25(31)23-24(19-5-8-21(28)9-6-19)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h5-10,17,24,32H,3-4,11-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,2,27,20,24,6,21,23,5,28,26,30,34,31,33,8,9,19,7,22,4,13,18,11,14,15,25,29,17,12,35,16,32,3/E:(5,6)(8,9)(13,14)(15,16)/rA:35cCCOCCCCCCCCOCCCONCCCCCCCFCCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s30;s31;s32;s29s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4987 |
Area: | 735.893 |
Solvation: | -7.8986 |
Coulombic: | -66.4207 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.73 |
LogP (Chemaxon): | 0.65 |
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 |
---|