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Chemical ID: 7173181
Chemical ID:
7173181
Name [?]:
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-isopropoxyphenyl)-methylene]-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3cccnc3)c4ccc(c(c4)OC)OC)O
InChi [?]:
InChI=1/C28H28N2O6/c1-17(2)36-21-10-7-19(8-11-21)26(31)24-25(20-9-12-22(34-3)23(14-20)35-4)30(28(33)27(24)32)16-18-6-5-13-29-15-18/h5-15,17,25,31H,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,35,33,22,21,7,9,27,6,10,28,23,31,25,19,2,20,8,26,5,29,30,12,13,11,17,15,24,14,36,18,16,34,32,4/E:(1,2)(7,8)(10,11)/rA:36cCCCOCCCCCCCCCNCOCOCCCCCNCCCCCCCOCOCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;d21;s22;d23;d20s24;s13;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O6 |
All Atoms: | 64 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.66477 |
Area: | 702.674 |
Solvation: | -8.90209 |
Coulombic: | -69.462 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.532 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.37 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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