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Chemical ID: 7176183
Chemical ID:
7176183
Name [?]:
5-(4-ethoxy-3-methoxy-phenyl)-4-[hydroxy-(4-methoxyphenyl)-methylene]-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCOc1ccc(cc1OC)C2C(=C(c3ccc(cc3)OC)O)C(=O)C(=O)N2Cc4cccnc4
InChi [?]:
InChI=1/C27H26N2O6/c1-4-35-21-12-9-19(14-22(21)34-3)24-23(25(30)18-7-10-20(33-2)11-8-18)26(31)27(32)29(24)16-17-6-5-13-28-15-17/h5-15,24,30H,4,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,11,2,32,31,16,20,6,17,19,5,33,8,35,29,30,15,7,18,4,9,13,12,14,24,26,34,28,23,25,27,21,10,3/E:(7,8)(10,11)/rA:35cCCOCCCCCCOCCCCCCCCCCOCOCOCONCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s14;s13;d24;s24;d26;s12s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O6 |
All Atoms: | 61 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.98514 |
Area: | 655.247 |
Solvation: | -9.39603 |
Coulombic: | -68.0479 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.91 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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