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Chemical ID: 7449464
Chemical ID:
7449464
Name [?]:
4-[hydroxy-(4-isopropoxyphenyl)-methylene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3ccccc3OC)O
InChi [?]:
InChI=1/C24H27NO6/c1-15(2)31-17-11-9-16(10-12-17)22(26)20-21(18-7-5-6-8-19(18)30-4)25(13-14-29-3)24(28)23(20)27/h5-12,15,21,26H,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,22,30,25,26,24,27,7,9,6,10,19,20,2,8,5,23,28,12,13,11,17,15,14,31,18,16,21,29,4/E:(1,2)(9,10)(11,12)/rA:31cCCCOCCCCCCCCCNCOCOCCOCCCCCCCOCO/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;s28;s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27NO6 |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.73653 |
Area: | 595.582 |
Solvation: | -7.15301 |
Coulombic: | -66.277 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.08 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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