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Chemical ID: 7048356
Chemical ID:
7048356
Name [?]:
methyl 4-[[6-[(2,4-dichlorophenyl)methoxy]-3-oxo-benzofuran-2-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C24H16Cl2O5/c1-29-24(28)15-4-2-14(3-5-15)10-22-23(27)19-9-8-18(12-21(19)31-22)30-13-16-6-7-17(25)11-20(16)26/h2-12H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,25,26,17,16,11,28,19,23,8,5,24,27,18,15,29,20,12,13,3,31,30,14,4,2,22,21/E:(2,3)(4,5)/rA:31nCOCOCCCCCCCCCOCCCCCCOOCCCCCCCClCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H16Cl2O5 |
All Atoms: | 47 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5061 |
Area: | 695.211 |
Solvation: | -3.87417 |
Coulombic: | -47.8221 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.44 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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