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Chemical ID: 7048419
Chemical ID:
7048419
Name [?]:
6-[(2-chloro-6-fluoro-phenyl)methoxy]-2-[(4-isopropylphenyl)methylene]benzofuran-3-one
SMILES [?]:
CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)F
InChi [?]:
InChI=1/C25H20ClFO3/c1-15(2)17-8-6-16(7-9-17)12-24-25(28)19-11-10-18(13-23(19)30-24)29-14-20-21(26)4-3-5-22(20)27/h3-13,15H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,26,27,25,6,8,5,9,16,15,10,18,22,2,7,4,17,14,23,28,24,19,11,12,29,30,13,21,20/E:(1,2)(6,7)(8,9)/rA:30nCCCCCCCCCCCCOCCCCCCOOCCCCCCCClF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20ClFO3 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1645 |
Area: | 649.519 |
Solvation: | -4.07346 |
Coulombic: | -31.8214 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.876 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.44 |
LogP (Chemaxon): | 6.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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