Chemical ID: 7461462

CCOc1cc(ccc1O)C2C(=C(c3ccc(cc3)OCC(C)C)O)C(=O)C(=O)N2CCCOC
Chemical ID:
7461462
Name [?]:
5-(3-ethoxy-4-hydroxy-phenyl)-4-[hydroxy-(4-isobutoxyphenyl)-methylene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(c3ccc(cc3)OCC(C)C)O)C(=O)C(=O)N2CCCOC
InChi [?]:
InChI=1/C27H33NO7/c1-5-34-22-15-19(9-12-21(22)29)24-23(26(31)27(32)28(24)13-6-14-33-4)25(30)18-7-10-20(11-8-18)35-16-17(2)3/h7-12,15,17,24,29-30H,5-6,13-14,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,24,35,2,32,15,19,7,16,18,8,31,33,5,21,22,14,6,17,9,4,12,11,13,26,28,30,10,25,27,29,34,3,20/E:(2,3)(7,8)(10,11)/rA:35cCCOCCCCCCOCCCCCCCCCOCCCCOCOCONCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;s22;s13;s12;d26;s26;d28;s11s28;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H33NO7
All Atoms:68
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.71536
Area:739.931
Solvation:-8.78291
Coulombic:-82.2165
Bond Count [?]
All:37
Single:28
Double:9
Rotors:11
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:483.553
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.65
LogP (Chemaxon):2.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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