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Chemical ID: 4126286
Chemical ID:
4126286
Name [?]:
3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-1-(2-morpholinoethyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O)OC
InChi [?]:
InChI=1/C25H27N3O7/c1-16-15-19(34-2)7-8-20(16)23(29)21-22(17-3-5-18(6-4-17)28(32)33)27(25(31)24(21)30)10-9-26-11-13-35-14-12-26/h3-8,15,22,30H,9-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,35,17,21,18,20,5,6,26,25,28,32,29,31,3,2,16,19,4,7,10,15,8,11,12,27,14,22,9,33,13,23,24,34,30/E:(3,4)(5,6)(11,12)(13,14)(32,33)/CRV:28.5/rA:35cCCCCCCCCOCCCONCCCCCCCN+OO-CCNCCOCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;s27;s28;s29;s30;s27s31;s11;s4;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.54825 |
Area: | 687.04 |
Solvation: | -12.6278 |
Coulombic: | -73.6082 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 481.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 2.77 |
LogP (Chemaxon): | 0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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