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Chemical ID: 7015131
Chemical ID:
7015131
Name [?]:
5-(4-butoxyphenyl)-4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3cccc(c3)OCC
InChi [?]:
InChI=1/C26H31NO6/c1-4-6-15-33-20-12-10-18(11-13-20)23-22(25(29)26(30)27(23)14-16-31-3)24(28)19-8-7-9-21(17-19)32-5-2/h7-13,17,23,29H,4-6,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,21,2,32,3,27,26,28,8,10,7,11,18,4,19,30,9,25,6,29,13,12,23,14,15,17,24,22,16,20,31,5/E:(10,11)(12,13)/rA:33cCCCCOCCCCCCCCCCONCCOCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s14;s13;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31NO6 |
All Atoms: | 64 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9032 |
Area: | 724.617 |
Solvation: | -7.21226 |
Coulombic: | -66.3426 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 453.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.61 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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