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Chemical ID: 4127362
Chemical ID:
4127362
Name [?]:
4-(4-allyloxybenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCC=C
InChi [?]:
InChI=1/C28H26N2O6/c1-3-14-36-21-10-7-19(8-11-21)26(32)24-25(20-9-12-22(31)23(15-20)35-4-2)30(28(34)27(24)33)17-18-6-5-13-29-16-18/h3,5-13,15-16,25,31,33H,1,4,14,17H2,2H3
InChi Info:
AuxInfo=1/0/N:36,1,35,2,20,19,28,32,7,29,31,8,21,34,5,23,17,18,27,6,30,9,4,12,11,25,13,14,22,16,10,26,24,15,3,33/E:(7,8)(10,11)/rA:36cCCOCCCCCCOCCCCONCCCCCNCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;d19;s20;d21;d18s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0292 |
Area: | 738.763 |
Solvation: | -8.43984 |
Coulombic: | -79.0993 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 486.516 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.12 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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