Chemical ID: 7157349

CCOc1cc(ccc1O)C2C(=C(c3ccc(cc3)OC(C)C)O)C(=O)C(=O)N2Cc4cccnc4
Chemical ID:
7157349
Name [?]:
5-(3-ethoxy-4-hydroxy-phenyl)-4-[hydroxy-(4-isopropoxyphenyl)-methylene]-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(c3ccc(cc3)OC(C)C)O)C(=O)C(=O)N2Cc4cccnc4
InChi [?]:
InChI=1/C28H28N2O6/c1-4-35-23-14-20(9-12-22(23)31)25-24(26(32)19-7-10-21(11-8-19)36-17(2)3)27(33)28(34)30(25)16-18-6-5-13-29-15-18/h5-15,17,25,31-32H,4,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,2,33,32,15,19,7,16,18,8,34,5,36,30,21,31,14,6,17,9,4,12,11,13,25,27,35,29,10,24,26,28,3,20/E:(2,3)(7,8)(10,11)/rA:36cCCOCCCCCCOCCCCCCCCCOCCCOCOCONCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28N2O6
All Atoms:64
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:8.67993
Area:687.377
Solvation:-8.50449
Coulombic:-77.6518
Bond Count [?]
All:39
Single:27
Double:12
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:488.532
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.74
LogP (Chemaxon):2.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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