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Chemical ID: 7040100
Chemical ID:
7040100
Name [?]:
[2-[3-oxo-3-(p-tolyl)prop-1-enyl]phenyl] 5-ethoxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3ccccc3C=CC(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C28H24O5/c1-4-31-22-14-16-26-23(17-22)27(19(3)32-26)28(30)33-25-8-6-5-7-21(25)13-15-24(29)20-11-9-18(2)10-12-20/h5-17H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,13,2,20,19,21,18,29,31,28,32,23,5,24,6,9,30,11,27,22,4,8,25,17,7,10,14,26,15,3,12,16/E:(9,10)(11,12)/rA:33nCCOCCCCCCCCOCCOOCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s11;s10;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;w23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24O5 |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.333 |
Area: | 715.82 |
Solvation: | -4.56253 |
Coulombic: | -45.0468 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.32 |
LogP (Chemaxon): | 6.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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