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Chemical ID: 4564716
Chemical ID:
4564716
Name [?]:
1-[3-(4-isopropoxyphenyl)-4-phenyl-butyl]pyrrolidine-2,5-dione
SMILES [?]:
CC(C)Oc1ccc(cc1)C(CCN2C(=O)CCC2=O)Cc3ccccc3
InChi [?]:
InChI=1/C23H27NO3/c1-17(2)27-21-10-8-19(9-11-21)20(16-18-6-4-3-5-7-18)14-15-24-22(25)12-13-23(24)26/h3-11,17,20H,12-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,25,24,26,23,27,7,9,6,10,17,18,12,13,21,2,22,8,11,5,15,19,14,16,20,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(25,26)/rA:27cCCCOCCCCCCCCCNCOCCCOCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s15;s17;s14s18;d19;s11;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27NO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5315 |
Area: | 599.053 |
Solvation: | -4.44478 |
Coulombic: | -32.9808 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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