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Chemical ID: 6452625
Chemical ID:
6452625
Name [?]:
2-(2-chloro-4,5-difluoro-phenyl)-4-[(3,4-diallyloxyphenyl)methylene]oxazol-5-one
SMILES [?]:
C=CCOc1ccc(cc1OCC=C)C=C2C(=O)OC(=N2)c3cc(c(cc3Cl)F)F
InChi [?]:
InChI=1/C22H16ClF2NO4/c1-3-7-28-19-6-5-13(10-20(19)29-8-4-2)9-18-22(27)30-21(26-18)14-11-16(24)17(25)12-15(14)23/h3-6,9-12H,1-2,7-8H2
InChi Info:
AuxInfo=1/0/N:1,14,2,13,7,6,3,12,15,9,23,26,8,22,27,24,25,16,5,10,20,17,28,30,29,21,18,4,11,19/rA:30nCCCOCCCCCCOCCCCCCOOCNCCCCCCClFF/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s8;w15;s16;d17;s17;s19;s16d20;s20;s22;d23;s24;d25;d22s26;s27;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16ClF2NO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87247 |
Area: | 643.439 |
Solvation: | -7.2135 |
Coulombic: | -50.4673 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.816 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.51 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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