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Chemical ID: 7023192
Chemical ID:
7023192
Name [?]:
5-(4-benzyloxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCc4ccccc4)CCN5CCOCC5)O
InChi [?]:
InChI=1/C31H32N2O6/c1-37-25-11-9-24(10-12-25)29(34)27-28(33(31(36)30(27)35)16-15-32-17-19-38-20-18-32)23-7-13-26(14-8-23)39-21-22-5-3-2-4-6-22/h2-14,28,35H,15-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,26,30,18,22,5,7,4,8,19,21,32,31,34,38,35,37,24,25,17,6,3,20,11,16,9,12,13,33,15,10,39,14,2,36,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/rA:39cCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;d26;s27;d28;d25s29;s15;s31;s32;s33;s34;s35;s36;s33s37;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H32N2O6 |
All Atoms: | 71 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6194 |
Area: | 806.152 |
Solvation: | -8.53438 |
Coulombic: | -71.9571 |
Bond Count [?]
All: | 43 |
Single: | 31 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 528.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.19 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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