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Chemical ID: 4567434
Chemical ID:
4567434
Name [?]:
1-[3-(4-isopropoxyphenyl)-4-methyl-pentyl]pyrrolidine-2,5-dione
SMILES [?]:
CC(C)C(CCN1C(=O)CCC1=O)c2ccc(cc2)OC(C)C
InChi [?]:
InChI=1/C19H27NO3/c1-13(2)17(11-12-20-18(21)9-10-19(20)22)15-5-7-16(8-6-15)23-14(3)4/h5-8,13-14,17H,9-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,22,23,15,19,16,18,10,11,5,6,2,21,14,17,4,8,12,7,9,13,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)(21,22)/rA:23cCCCCCCNCOCCCOCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s7s11;d12;s4;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27NO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.45771 |
Area: | 537.52 |
Solvation: | -3.9803 |
Coulombic: | -32.0667 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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