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Chemical ID: 7022582
Chemical ID:
7022582
Name [?]:
3-hydroxy-4-(4-isobutoxybenzoyl)-1-(3-methoxypropyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3)OCC(C)C
InChi [?]:
InChI=1/C30H39NO6/c1-5-6-7-19-36-24-13-9-22(10-14-24)27-26(29(33)30(34)31(27)17-8-18-35-4)28(32)23-11-15-25(16-12-23)37-20-21(2)3/h9-16,21,27,33H,5-8,17-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,37,23,2,3,4,20,9,11,28,32,8,12,29,31,19,21,5,34,35,10,27,7,30,14,13,25,15,16,18,26,24,17,22,6,33/E:(2,3)(9,10)(11,12)(13,14)(15,16)/rA:37cCCCCCOCCCCCCCCCCONCCCOCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H39NO6 |
All Atoms: | 76 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2206 |
Area: | 837.413 |
Solvation: | -7.7147 |
Coulombic: | -67.0146 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 509.634 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.19 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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