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Chemical ID: 7036195
Chemical ID:
7036195
Name [?]:
1-benzyl-5-(3-ethoxy-4-pentoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C32H35NO6/c1-4-6-10-19-39-26-18-15-24(20-27(26)38-5-2)29-28(30(34)23-13-16-25(37-3)17-14-23)31(35)32(36)33(29)21-22-11-8-7-9-12-22/h7-9,11-18,20,29,35H,4-6,10,19,21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,39,2,14,3,26,25,27,4,24,28,33,37,9,34,36,8,5,11,22,23,32,10,35,7,12,17,16,30,18,19,21,31,29,20,38,13,6/E:(8,9)(11,12)(13,14)(16,17)/rA:39cCCCCCOCCCCCCOCCCCCCONCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;d17;s18;d19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s17;d30;s30;s32;d33;s34;d35;d32s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H35NO6 |
All Atoms: | 74 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.071 |
Area: | 823.396 |
Solvation: | -8.51388 |
Coulombic: | -66.6681 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 529.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.73 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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