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Chemical ID: 7015125
Chemical ID:
7015125
Name [?]:
4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCOC)O
InChi [?]:
InChI=1/C23H25NO7/c1-4-31-16-7-5-6-15(12-16)21(26)19-20(14-8-9-17(25)18(13-14)30-3)24(10-11-29-2)23(28)22(19)27/h5-9,12-13,20,25,27H,4,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,25,2,6,7,5,19,20,27,28,9,23,18,8,4,21,22,12,17,10,13,14,16,26,11,31,15,29,24,3/rA:31cCCOCCCCCCCOCCCONCCCCCCCOCOCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s16;s27;s28;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25NO7 |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.55168 |
Area: | 650.386 |
Solvation: | -8.70796 |
Coulombic: | -80.4018 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 427.447 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.86 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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