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Chemical ID: 7454940
Chemical ID:
7454940
Name [?]:
4-[hydroxy-(4-isopropoxyphenyl)-methylene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3ccc(cc3)O)O
InChi [?]:
InChI=1/C23H25NO6/c1-14(2)30-18-10-6-16(7-11-18)21(26)19-20(15-4-8-17(25)9-5-15)24(12-13-29-3)23(28)22(19)27/h4-11,14,20,25-26H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,22,24,28,7,9,25,27,6,10,19,20,2,23,8,26,5,12,13,11,17,15,14,29,30,18,16,21,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:30cCCCOCCCCCCCCCNCOCOCCOCCCCCCCOO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s13;s23;d24;s25;d26;d23s27;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25NO6 |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.7918 |
Area: | 600.871 |
Solvation: | -7.22998 |
Coulombic: | -74.4153 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.448 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.76 |
LogP (Chemaxon): | 1.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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