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Chemical ID: 6432424
Chemical ID:
6432424
Name [?]:
5-(3-allyloxyphenyl)-1-benzyl-4-(4-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)Cc4ccccc4)O
InChi [?]:
InChI=1/C29H27NO5/c1-3-17-35-24-12-8-11-22(18-24)26-25(27(31)21-13-15-23(16-14-21)34-4-2)28(32)29(33)30(26)19-20-9-6-5-7-10-20/h3,5-16,18,26,32H,1,4,17,19H2,2H3
InChi Info:
AuxInfo=1/0/N:27,1,26,2,32,31,33,20,30,34,19,21,6,8,5,9,25,23,28,29,7,18,4,22,12,17,10,13,14,16,11,35,15,3,24/E:(6,7)(9,10)(13,14)(15,16)/rA:35cCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;d26;s16;s28;s29;d30;s31;d32;d29s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27NO5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0544 |
Area: | 731.174 |
Solvation: | -6.22499 |
Coulombic: | -61.4424 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.78 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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