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Chemical ID: 4572911
Chemical ID:
4572911
Name [?]:
2-[(2,3-dimethoxyphenyl)methylene]-6-(o-tolylmethoxy)benzofuran-3-one
SMILES [?]:
Cc1ccccc1COc2ccc3c(c2)OC(=Cc4cccc(c4OC)OC)C3=O
InChi [?]:
InChI=1/C25H22O5/c1-16-7-4-5-8-18(16)15-29-19-11-12-20-22(14-19)30-23(24(20)26)13-17-9-6-10-21(27-2)25(17)28-3/h4-14H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,26,4,5,21,3,6,20,22,11,12,18,15,8,2,19,7,10,13,23,14,17,29,24,30,27,25,9,16/rA:30nCCCCCCCCOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;s23;s27;s13s17;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98122 |
Area: | 634.621 |
Solvation: | -5.88431 |
Coulombic: | -41.9138 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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