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Chemical ID: 5290440
Chemical ID:
5290440
Name [?]:
6-[(2-chlorophenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4Cl
InChi [?]:
InChI=1/C25H21ClO6/c1-28-20-11-8-15(24(29-2)25(20)30-3)12-22-23(27)18-10-9-17(13-21(18)32-22)31-14-16-6-4-5-7-19(16)26/h4-13H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,28,29,27,30,5,19,18,4,13,21,25,6,26,20,17,31,3,22,14,15,7,8,32,16,2,11,9,24,23/rA:32nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCCl/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21ClO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3518 |
Area: | 669.985 |
Solvation: | -6.39786 |
Coulombic: | -49.9432 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.883 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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