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Chemical ID: 4573401
Chemical ID:
4573401
Name [?]:
6-benzyloxy-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4
InChi [?]:
InChI=1/C25H22O6/c1-27-20-14-23(29-3)22(28-2)11-17(20)12-24-25(26)19-10-9-18(13-21(19)31-24)30-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:12,1,10,29,28,30,27,31,19,18,4,13,21,7,25,26,5,20,17,6,22,3,8,14,15,16,11,2,9,24,23/E:(5,6)(7,8)/rA:31nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.05274 |
Area: | 642.549 |
Solvation: | -8.01099 |
Coulombic: | -46.7218 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 418.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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