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Chemical ID: 4857197
Chemical ID:
4857197
Name [?]:
3-hydroxy-5-(3-hydroxyphenyl)-4-[4-(m-tolylmethoxy)benzoyl]-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4cccc(c4)O)Cc5ccncc5)O
InChi [?]:
InChI=1/C31H26N2O5/c1-20-4-2-5-22(16-20)19-38-26-10-8-23(9-11-26)29(35)27-28(24-6-3-7-25(34)17-24)33(31(37)30(27)36)18-21-12-14-32-15-13-21/h2-17,28,34,36H,18-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,26,3,5,25,27,12,14,11,15,33,37,34,36,7,29,31,8,2,32,6,13,24,28,10,18,23,16,19,20,35,22,30,17,38,21,9/E:(8,9)(10,11)(12,13)(14,15)/rA:38cCCCCCCCCOCCCCCCCOCCCONCCCCCCCOCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s28;s22;s31;s32;d33;s34;d35;d32s36;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9474 |
Area: | 765.077 |
Solvation: | -7.17949 |
Coulombic: | -72.1501 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 506.549 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.31 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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