Chemical ID: 6452625

C=CCOc1ccc(cc1OCC=C)C=C2C(=O)OC(=N2)c3cc(c(cc3Cl)F)F
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

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Descriptor Annotations

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