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Chemical ID: 6313709
Chemical ID:
6313709
Name [?]:
1-benzyl-4-(2-furylcarbonyl)-3-hydroxy-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccco4
InChi [?]:
InChI=1/C26H25NO4/c1-26(2,3)19-13-11-18(12-14-19)22-21(23(28)20-10-7-15-31-20)24(29)25(30)27(22)16-17-8-5-4-6-9-17/h4-15,22,29H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,20,22,29,19,23,28,7,9,6,10,30,17,18,8,5,27,12,11,25,13,14,2,16,26,24,15,31/E:(1,2,3)(5,6)(8,9)(11,12)(13,14)/rA:31cCCCCCCCCCCCCCCONCCCCCCCOCOCCCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;d19;s20;d21;d18s22;s13;s12;d25;s25;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25NO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2647 |
Area: | 644.52 |
Solvation: | -3.84832 |
Coulombic: | -54.3363 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.481 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.43 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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