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Chemical ID: 7048421
Chemical ID:
7048421
Name [?]:
methyl 4-[[6-[(2-chloro-6-fluoro-phenyl)methoxy]-3-oxo-benzofuran-2-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)F
InChi [?]:
InChI=1/C24H16ClFO5/c1-29-24(28)15-7-5-14(6-8-15)11-22-23(27)17-10-9-16(12-21(17)31-22)30-13-18-19(25)3-2-4-20(18)26/h2-12H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,28,26,7,9,6,10,17,16,11,19,23,8,5,18,15,24,29,25,20,12,13,3,30,31,14,4,2,22,21/E:(5,6)(7,8)/rA:31nCOCOCCCCCCCCCOCCCCCCOOCCCCCCCClF/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;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H16ClFO5 |
All Atoms: | 47 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5637 |
Area: | 662.416 |
Solvation: | -4.99671 |
Coulombic: | -50.3766 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.832 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.98 |
LogP (Chemaxon): | 5.06 |
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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