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Chemical ID: 7048343
Chemical ID:
7048343
Name [?]:
6-[(2,6-dichlorophenyl)methoxy]-2-[(4-methoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)Cl
InChi [?]:
InChI=1/C23H16Cl2O4/c1-27-15-7-5-14(6-8-15)11-22-23(26)17-10-9-16(12-21(17)29-22)28-13-18-19(24)3-2-4-20(18)25/h2-12H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,5,7,4,8,15,14,9,17,21,6,3,16,13,22,23,27,18,10,11,29,28,12,2,20,19/E:(3,4)(5,6)(7,8)(19,20)(24,25)/rA:29nCOCCCCCCCCCOCCCCCCOOCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16Cl2O4 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4722 |
Area: | 642.228 |
Solvation: | -4.58347 |
Coulombic: | -34.8579 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.276 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.42 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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