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Chemical ID: 7040457
Chemical ID:
7040457
Name [?]:
[2-[3-oxo-3-(p-tolyl)prop-1-enyl]phenyl] 5-benzyloxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
Cc1ccc(cc1)C(=O)C=Cc2ccccc2OC(=O)c3c(oc4c3cc(cc4)OCc5ccccc5)C
InChi [?]:
InChI=1/C33H26O5/c1-22-12-14-25(15-13-22)29(34)18-16-26-10-6-7-11-30(26)38-33(35)32-23(2)37-31-19-17-27(20-28(31)32)36-21-24-8-4-3-5-9-24/h3-20H,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,38,35,34,36,14,15,33,37,13,16,3,7,4,6,11,28,10,29,26,31,2,22,32,5,12,27,25,8,17,24,21,19,9,20,30,23,18/E:(4,5)(8,9)(12,13)(14,15)/rA:38nCCCCCCCCOCCCCCCCCOCOCCOCCCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s18;d19;s19;d21;s22;s23;s21s24;d25;s26;d27;d24s28;s27;s30;s31;s32;d33;s34;d35;d32s36;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H26O5 |
All Atoms: | 64 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.0206 |
Area: | 801.898 |
Solvation: | -5.0268 |
Coulombic: | -46.8366 |
Bond Count [?]
All: | 42 |
Single: | 26 |
Double: | 16 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 502.557 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.61 |
LogP (Chemaxon): | 7.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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