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Chemical ID: 5273870
Chemical ID:
5273870
Name [?]:
6-[(2,6-dichlorophenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)Cl
InChi [?]:
InChI=1/C25H20Cl2O6/c1-29-20-10-7-14(24(30-2)25(20)31-3)11-22-23(28)16-9-8-15(12-21(16)33-22)32-13-17-18(26)5-4-6-19(17)27/h4-12H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,29,28,30,5,19,18,4,13,21,25,6,20,17,26,27,31,3,22,14,15,7,8,33,32,16,2,11,9,24,23/E:(5,6)(18,19)(26,27)/rA:33nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;s26;d27;s28;d29;d26s30;s31;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20Cl2O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6105 |
Area: | 695.883 |
Solvation: | -6.78659 |
Coulombic: | -49.4947 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 487.328 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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