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Chemical ID: 5777861
Chemical ID:
5777861
Name [?]:
3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-4-(4-methylbenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)Cc4cccnc4)O
InChi [?]:
InChI=1/C25H22N2O5/c1-15-5-7-17(8-6-15)23(29)21-22(18-9-10-19(28)20(12-18)32-2)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,22,28,30H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,28,27,3,7,4,6,17,18,29,21,31,25,2,26,5,16,19,20,10,15,8,11,12,30,14,24,9,32,13,22/E:(5,6)(7,8)/rA:32cCCCCCCCCOCCCONCCCCCCCOCOCCCCCNCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s14;s25;s26;d27;s28;d29;d26s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.88739 |
Area: | 646.642 |
Solvation: | -7.27866 |
Coulombic: | -70.5694 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.453 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.6 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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