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Chemical ID: 7439732
Chemical ID:
7439732
Name [?]:
4-[(4-allyloxyphenyl)-hydroxy-methylene]-5-(4-hydroxy-3-methoxy-phenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCCN1C(C(=C(c2ccc(cc2)OCC=C)O)C(=O)C1=O)c3ccc(c(c3)OC)O
InChi [?]:
InChI=1/C25H27NO7/c1-4-13-33-18-9-6-16(7-10-18)23(28)21-22(17-8-11-19(27)20(15-17)32-3)26(12-5-14-31-2)25(30)24(21)29/h4,6-11,15,22,27-28H,1,5,12-14H2,2-3H3
InChi Info:
AuxInfo=1/0/N:19,1,32,18,4,11,15,26,12,14,27,5,17,3,30,10,25,13,28,29,8,7,9,21,23,6,33,20,22,24,2,31,16/E:(6,7)(9,10)/rA:33cCOCCCNCCCCCCCCCOCCCOCOCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s9;s8;d21;s6s21;d23;s7;s25;d26;s27;d28;d25s29;s29;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO7 |
All Atoms: | 60 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.27972 |
Area: | 668.72 |
Solvation: | -9.43827 |
Coulombic: | -82.3711 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 453.484 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.76 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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