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Chemical ID: 4097017
Chemical ID:
4097017
Name [?]:
bis[2-oxo-2-(p-tolyl)ethyl] 2-methylquinoline-3,4-dicarboxylate
SMILES [?]:
Cc1ccc(cc1)C(=O)COC(=O)c2c(nc3ccccc3c2C(=O)OCC(=O)c4ccc(cc4)C)C
InChi [?]:
InChI=1/C30H25NO6/c1-18-8-12-21(13-9-18)25(32)16-36-29(34)27-20(3)31-24-7-5-4-6-23(24)28(27)30(35)37-17-26(33)22-14-10-19(2)11-15-22/h4-15H,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,37,20,19,21,18,3,7,32,34,4,6,31,35,10,27,2,33,15,5,30,22,17,8,28,14,23,12,24,16,9,29,13,25,11,26/E:(8,9)(10,11)(12,13)(14,15)/rA:37nCCCCCCCCOCOCOCCNCCCCCCCCOOCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;s23;d24;s24;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H25NO6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6447 |
Area: | 763.606 |
Solvation: | -6.44549 |
Coulombic: | -60.5316 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.523 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.83 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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