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Chemical ID: 7185278
Chemical ID:
7185278
Name [?]:
4-(hydroxy-phenyl-methylene)-5-(3-propoxyphenyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2Cc4cccnc4
InChi [?]:
InChI=1/C26H24N2O4/c1-2-14-32-21-12-6-11-20(15-21)23-22(24(29)19-9-4-3-5-10-19)25(30)26(31)28(23)17-18-8-7-13-27-16-18/h3-13,15-16,23,29H,2,14,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,16,18,7,29,28,15,19,8,6,30,3,10,32,26,27,14,9,5,12,11,13,21,23,31,25,20,22,24,4/E:(4,5)(9,10)/rA:32cCCCOCCCCCCCCCCCCCCCOCOCONCCCCCNC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O4 |
All Atoms: | 56 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.77987 |
Area: | 599.606 |
Solvation: | -5.21028 |
Coulombic: | -57.5706 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.71 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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