Chemical ID: 7061228

CCOc1cc(ccc1OCc2ccccc2)C3C(=C(C(=O)N3CCCOC)O)C(=O)c4ccncc4
Chemical ID:
7061228
Name [?]:
5-(4-benzyloxy-3-ethoxy-phenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2)C3C(=C(C(=O)N3CCCOC)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C29H30N2O6/c1-3-36-24-18-22(10-11-23(24)37-19-20-8-5-4-6-9-20)26-25(27(32)21-12-14-30-15-13-21)28(33)29(34)31(26)16-7-17-35-2/h4-6,8-15,18,26,33H,3,7,16-17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,15,14,16,25,13,17,7,8,33,37,34,36,24,26,5,11,12,32,6,9,4,19,18,30,20,21,35,23,31,29,22,27,3,10/E:(5,6)(8,9)(12,13)(14,15)/rA:37cCCOCCCCCCOCCCCCCCCCCCONCCCOCOCOCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s6;s18;d19;s20;d21;s18s21;s23;s24;s25;s26;s27;s20;s19;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30N2O6
All Atoms:67
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:9.88361
Area:789.404
Solvation:-9.85148
Coulombic:-69.1381
Bond Count [?]
All:40
Single:28
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:502.558
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.81
LogP (Chemaxon):2.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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