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Chemical ID: 7040497
Chemical ID:
7040497
Name [?]:
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 5-benzyloxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
Cc1c(c2cc(ccc2o1)OCc3ccccc3)C(=O)Oc4ccc(cc4)C(=O)C=Cc5cccc(c5)OC
InChi [?]:
InChI=1/C33H26O6/c1-22-32(29-20-28(16-18-31(29)38-22)37-21-24-7-4-3-5-8-24)33(35)39-26-14-12-25(13-15-26)30(34)17-11-23-9-6-10-27(19-23)36-2/h3-20H,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,39,16,15,17,34,14,18,33,35,31,24,26,23,27,7,30,8,37,5,12,2,32,13,25,22,36,6,4,28,9,3,19,29,20,38,11,10,21/E:(4,5)(7,8)(12,13)(14,15)/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;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H26O6 |
All Atoms: | 65 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8316 |
Area: | 824.358 |
Solvation: | -6.77737 |
Coulombic: | -52.3126 |
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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