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Chemical ID: 6313575
Chemical ID:
6313575
Name [?]:
1-benzyl-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-4-(3-phenylprop-2-enoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C28H25NO5/c1-2-34-24-17-21(14-16-22(24)30)26-25(23(31)15-13-19-9-5-3-6-10-19)27(32)28(33)29(26)18-20-11-7-4-8-12-20/h3-17,26,30,32H,2,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,32,21,31,33,20,22,30,34,19,23,28,7,27,8,5,17,29,18,6,9,25,4,12,11,13,14,16,10,26,24,15,3/E:(5,6)(7,8)(9,10)(11,12)/rA:34cCCOCCCCCCOCCCCONCCCCCCCOCOCCCCCCCC/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;w27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25NO5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.40586 |
Area: | 679.786 |
Solvation: | -7.58879 |
Coulombic: | -67.0228 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.502 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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