Chemical ID: 7169042

CCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3ccc[nH+]c3)O)C(=O)c4ccccc4
Chemical ID:
7169042
Name [?]:
4-benzoyl-5-(4-ethoxy-3-methoxy-phenyl)-3-hydroxy-1-(1H-pyridin-5-ylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3ccc[nH+]c3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C26H24N2O5/c1-3-33-20-12-11-19(14-21(20)32-2)23-22(24(29)18-9-5-4-6-10-18)25(30)26(31)28(23)16-17-8-7-13-27-15-17/h4-15,23,30H,3,16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,2,31,30,32,21,20,29,33,6,5,22,8,24,18,19,28,7,4,9,13,12,26,14,15,23,17,27,25,16,10,3/E:(5,6)(9,10)/rA:33cCCOCCCCCCOCCCCCONCCCCCN+COCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25N2O5+
All Atoms:58
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:-24.5392
Area:637.659
Solvation:-40.4807
Coulombic:-46.8446
Bond Count [?]
All:36
Single:24
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:445.487
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.64
LogP (Chemaxon):2.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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