Chemical ID: 4127362

CCOc1cc(ccc1O)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCC=C
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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