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Chemical ID: 7019218
Chemical ID:
7019218
Name [?]:
4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)Cc4ccncc4)O)C
InChi [?]:
InChI=1/C25H22N2O4/c1-15-6-7-16(2)20(12-15)23(29)21-22(18-4-3-5-19(28)13-18)27(25(31)24(21)30)14-17-8-10-26-11-9-17/h3-13,22,28,30H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,18,17,19,3,4,25,29,26,28,7,21,23,2,5,24,16,20,6,10,15,8,11,12,27,14,22,9,30,13/E:(8,9)(10,11)/rA:31cCCCCCCCCOCCCONCCCCCCCOCCCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;d25;s26;d27;d24s28;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.14589 |
Area: | 588.113 |
Solvation: | -5.55693 |
Coulombic: | -63.685 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.12 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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