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Chemical ID: 6754746
Chemical ID:
6754746
Name [?]:
4-[hydroxy-(p-tolyl)methylene]-5-(4-isopropylphenyl)-1-(1H-pyridin-5-ylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4ccc(cc4)C(C)C)O
InChi [?]:
InChI=1/C27H26N2O3/c1-17(2)20-10-12-21(13-11-20)24-23(25(30)22-8-6-18(3)7-9-22)26(31)27(32)29(24)16-19-5-4-14-28-15-19/h4-15,17,24,30H,16H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:30,31,1,19,18,3,7,4,6,25,27,24,28,20,22,16,29,2,17,26,23,5,9,10,8,14,12,21,11,32,15,13/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:32cCCCCCCCCCCNCOCOCCCCCN+CCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;d18;s19;d20;d17s21;s10;s23;d24;s25;d26;d23s27;s26;s29;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N2O3+ |
All Atoms: | 59 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.7398 |
Area: | 612.06 |
Solvation: | -37.0413 |
Coulombic: | -35.899 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.515 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.85 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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