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Chemical ID: 7033764
Chemical ID:
7033764
Name [?]:
5-(3,4-diethoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCC)Cc4cccnc4)O
InChi [?]:
InChI=1/C29H30N2O6/c1-4-35-22-12-9-20(10-13-22)27(32)25-26(21-11-14-23(36-5-2)24(16-21)37-6-3)31(29(34)28(25)33)18-19-8-7-15-30-17-19/h7-17,26,33H,4-6,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,26,2,28,25,33,32,6,8,19,5,9,20,34,23,36,30,31,7,18,4,21,22,12,17,10,13,14,35,16,11,37,15,3,27,24/E:(9,10)(12,13)/rA:37cCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCCCNCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s27;s28;s16;s30;s31;d32;s33;d34;d31s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O6 |
All Atoms: | 67 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.92488 |
Area: | 763.566 |
Solvation: | -9.16427 |
Coulombic: | -68.4859 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 502.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.4 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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