Chemical ID: 7036105

CCOc1cc(ccc1OCc2ccccc2)C3C(=C(C(=O)N3CCN(C)C)O)C(=O)c4ccc(cc4)OC
Chemical ID:
7036105
Name [?]:
5-(4-benzyloxy-3-ethoxy-phenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2)C3C(=C(C(=O)N3CCN(C)C)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C31H34N2O6/c1-5-38-26-19-23(13-16-25(26)39-20-21-9-7-6-8-10-21)28-27(29(34)22-11-14-24(37-4)15-12-22)30(35)31(36)33(28)18-17-32(2)3/h6-16,19,28,35H,5,17-18,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,28,39,2,15,14,16,13,17,33,37,7,34,36,8,25,24,5,11,12,32,6,35,9,4,19,18,30,20,21,26,23,31,29,22,38,3,10/E:(2,3)(7,8)(9,10)(11,12)(14,15)/rA:39cCCOCCCCCCOCCCCCCCCCCCONCCNCCOCOCCCCCCOC/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;s26;s20;s19;d30;s30;s32;d33;s34;d35;d32s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H34N2O6
All Atoms:73
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:11.3105
Area:819.876
Solvation:-9.18639
Coulombic:-70.4413
Bond Count [?]
All:42
Single:30
Double:12
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:530.612
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.66
LogP (Chemaxon):1.05

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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