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Chemical ID: 4447277
Chemical ID:
4447277
Name [?]:
1-(3-dimethylaminopropyl)-4-(3-fluoro-4-methoxy-benzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)F)OC)c3ccc(c(c3)OC)O
InChi [?]:
InChI=1/C24H27FN2O6/c1-26(2)10-5-11-27-21(14-6-8-17(28)19(13-14)33-4)20(23(30)24(27)31)22(29)15-7-9-18(32-3)16(25)12-15/h6-9,12-13,21,28,30H,5,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,24,32,5,26,17,27,18,4,6,21,30,25,16,20,28,19,29,9,8,14,10,11,22,2,7,33,15,13,12,23,31/E:(1,2)/rA:33cCNCCCCNCCCCOOCOCCCCCCFOCCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s20;s19;s23;s8;s25;d26;s27;d28;d25s29;s29;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27FN2O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.74267 |
Area: | 668.547 |
Solvation: | -9.971 |
Coulombic: | -79.6683 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 458.479 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.99 |
LogP (Chemaxon): | -1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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