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Chemical ID: 7040006
Chemical ID:
7040006
Name [?]:
[4-[3-(2,5-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3cc(ccc3OC)OC
InChi [?]:
InChI=1/C26H24O6/c1-17-5-9-19(10-6-17)26(28)32-24-13-8-18(15-25(24)31-4)7-12-22(27)21-16-20(29-2)11-14-23(21)30-3/h5-16H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,30,18,3,7,19,13,4,6,26,20,12,27,15,24,2,14,5,25,23,21,28,11,16,8,22,9,31,29,17,10/E:(5,6)(9,10)/rA:32nCCCCCCCCOOCCCCCCOCCCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;s29;s25;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24O6 |
All Atoms: | 56 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83046 |
Area: | 691.88 |
Solvation: | -7.46655 |
Coulombic: | -50.5053 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 432.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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