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Chemical ID: 4902248
Chemical ID:
4902248
Name [?]:
[2-[(3-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILES [?]:
COc1cccc(c1C(=O)Oc2ccc3c(c2)OC(=Cc4cccc(c4)Cl)C3=O)OC
InChi [?]:
InChI=1/C24H17ClO6/c1-28-18-7-4-8-19(29-2)22(18)24(27)30-16-9-10-17-20(13-16)31-21(23(17)26)12-14-5-3-6-15(25)11-14/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,23,5,22,24,4,6,13,14,26,20,17,21,25,12,15,3,7,16,19,8,28,9,27,29,10,2,30,11,18/E:(1,2)(7,8)(18,19)(28,29)/rA:31nCOCCCCCCCOOCCCCCCOCCCCCCCCClCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s25;s15s19;d28;s7;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17ClO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0769 |
Area: | 662.077 |
Solvation: | -5.475 |
Coulombic: | -52.9902 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 436.841 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.59 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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