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Chemical ID: 5662242
Chemical ID:
5662242
Name [?]:
4-[(4-chlorophenyl)-hydroxy-methylene]-5-(4-isopropylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)c1ccc(cc1)C2C(=C(c3ccc(cc3)Cl)O)C(=O)C(=O)N2CCOC
InChi [?]:
InChI=1/C23H24ClNO4/c1-14(2)15-4-6-16(7-5-15)20-19(21(26)17-8-10-18(24)11-9-17)22(27)23(28)25(20)12-13-29-3/h4-11,14,20,26H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,29,5,9,6,8,14,18,15,17,26,27,2,4,7,13,16,11,10,12,21,23,19,25,20,22,24,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29cCCCCCCCCCCCCCCCCCCClOCOCONCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s12;s11;d21;s21;d23;s10s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24ClNO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0798 |
Area: | 611.68 |
Solvation: | -4.21221 |
Coulombic: | -54.5728 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.894 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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