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Chemical ID: 6613725
Chemical ID:
6613725
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCOC)O
InChi [?]:
InChI=1/C23H24N2O7/c1-3-32-18-11-7-16(8-12-18)21(26)19-20(15-5-9-17(10-6-15)25(29)30)24(13-4-14-31-2)23(28)22(19)27/h5-12,20,27H,3-4,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,28,19,23,6,8,20,22,5,9,27,29,18,7,21,4,12,17,10,13,14,16,24,11,32,15,25,26,30,3/E:(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:25.5/rA:32cCCOCCCCCCCOCCCONCCCCCCCN+OO-CCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s16;s27;s28;s29;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.14432 |
Area: | 695.438 |
Solvation: | -12.2416 |
Coulombic: | -69.0493 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 440.446 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.47 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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