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Chemical ID: 6608686
Chemical ID:
6608686
Name [?]:
methyl 4-[[2-methoxy-4-[3-oxo-3-(p-tolyl)prop-1-enyl]-phenoxy]methyl]benzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)C=Cc2ccc(c(c2)OC)OCc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C26H24O5/c1-18-4-10-21(11-5-18)23(27)14-8-19-9-15-24(25(16-19)29-2)31-17-20-6-12-22(13-7-20)26(28)30-3/h4-16H,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,31,3,7,23,27,11,13,4,6,24,26,10,14,17,21,2,12,22,5,25,8,15,16,28,9,29,18,30,20/E:(4,5)(6,7)(10,11)(12,13)/rA:31nCCCCCCCCOCCCCCCCCOCOCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4363 |
Area: | 682.225 |
Solvation: | -6.61938 |
Coulombic: | -45.2491 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 416.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.3 |
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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