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Chemical ID: 4535791
Chemical ID:
4535791
Name [?]:
diphenacyl 2-methylquinoline-3,4-dicarboxylate
SMILES [?]:
Cc1c(c(c2ccccc2n1)C(=O)OCC(=O)c3ccccc3)C(=O)OCC(=O)c4ccccc4
InChi [?]:
InChI=1/C28H21NO6/c1-18-25(27(32)34-16-23(30)19-10-4-2-5-11-19)26(21-14-8-9-15-22(21)29-18)28(33)35-17-24(31)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,33,21,32,34,20,22,7,8,31,35,19,23,6,9,27,15,2,30,18,5,10,28,16,3,4,24,12,11,29,17,25,13,26,14/E:(4,5)(6,7)(10,11)(12,13)/rA:35nCCCCCCCCCCNCOOCCOCCCCCCCOOCCOCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s4;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s3;d24;s24;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H21NO6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4811 |
Area: | 716.936 |
Solvation: | -6.44229 |
Coulombic: | -61.0305 |
Bond Count [?]
All: | 38 |
Single: | 23 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 467.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.96 |
LogP (Chemaxon): | 3.53 |
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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