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Chemical ID: 7040495
Chemical ID:
7040495
Name [?]:
[4-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 5-benzyloxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
Cc1c(c2cc(ccc2o1)OCc3ccccc3)C(=O)Oc4ccc(cc4)C(=O)C=Cc5ccccc5OC
InChi [?]:
InChI=1/C33H26O6/c1-22-32(28-20-27(17-19-31(28)38-22)37-21-23-8-4-3-5-9-23)33(35)39-26-15-12-24(13-16-26)29(34)18-14-25-10-6-7-11-30(25)36-2/h3-20H,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,39,16,15,17,34,35,14,18,33,36,24,26,31,23,27,7,30,8,5,12,2,13,25,32,22,6,4,28,37,9,3,19,29,20,38,11,10,21/E:(4,5)(8,9)(12,13)(15,16)/rA:39nCCCCCCCCCOOCCCCCCCCOOCCCCCCCOCCCCCCCCOC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;s11;s12;s13;d14;s15;d16;d13s17;s3;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;w30;s31;s32;d33;s34;d35;d32s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H26O6 |
All Atoms: | 65 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6943 |
Area: | 820.362 |
Solvation: | -6.8148 |
Coulombic: | -52.5027 |
Bond Count [?]
All: | 43 |
Single: | 27 |
Double: | 16 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 518.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 7.09 |
LogP (Chemaxon): | 7.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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