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Chemical ID: 7039867
Chemical ID:
7039867
Name [?]:
[3-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)C=Cc2cccc(c2)OC(=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C25H22O6/c1-28-20-11-8-18(9-12-20)22(26)13-7-17-5-4-6-21(15-17)31-25(27)19-10-14-23(29-2)24(16-19)30-3/h4-16H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,29,15,14,16,12,5,7,23,4,8,11,24,18,27,13,6,22,3,17,9,25,26,20,10,21,2,30,28,19/E:(8,9)(11,12)/rA:31nCOCCCCCCCOCCCCCCCCOCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22O6 |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.49736 |
Area: | 682.755 |
Solvation: | -7.57152 |
Coulombic: | -50.679 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 418.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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