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Chemical ID: 4404781
Chemical ID:
4404781
Name [?]:
4-benzoyl-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C22H23NO6/c1-3-29-17-13-15(9-10-16(17)24)19-18(20(25)14-7-5-4-6-8-14)21(26)22(27)23(19)11-12-28-2/h4-10,13,19,24,26H,3,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,27,26,28,25,29,7,8,17,18,5,24,6,9,4,12,11,22,13,14,16,10,23,21,15,19,3/E:(5,6)(7,8)/rA:29cCCOCCCCCCOCCCCONCCOCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s13;s12;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.20806 |
Area: | 610.787 |
Solvation: | -7.06162 |
Coulombic: | -74.7124 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.94 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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