Chemical ID: 7036046

CCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
Chemical ID:
7036046
Name [?]:
5-(3-ethoxy-4-propoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C29H30N2O6/c1-4-16-37-23-11-8-21(17-24(23)36-5-2)26-25(27(32)20-6-9-22(35-3)10-7-20)28(33)29(34)31(26)18-19-12-14-30-15-13-19/h6-15,17,26,33H,4-5,16,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,37,2,12,31,35,7,32,34,6,22,26,23,25,3,9,20,21,30,8,33,5,10,15,14,28,16,17,24,19,29,27,18,36,11,4/E:(6,7)(9,10)(12,13)(14,15)/rA:37cCCCOCCCCCCOCCCCCCONCCCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;d15;s16;d17;s14s17;s19;s20;s21;d22;s23;d24;d21s25;s16;s15;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30N2O6
All Atoms:67
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:9.87188
Area:766.194
Solvation:-9.28298
Coulombic:-68.5191
Bond Count [?]
All:40
Single:28
Double:12
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:502.558
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.34
LogP (Chemaxon):2.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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