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Chemical ID: 4628788
Chemical ID:
4628788
Name [?]:
2-(2-chloro-4,5-difluoro-phenyl)-4-[(3,4-diethoxyphenyl)methylene]oxazol-5-one
SMILES [?]:
CCOc1ccc(cc1OCC)C=C2C(=O)OC(=N2)c3cc(c(cc3Cl)F)F
InChi [?]:
InChI=1/C20H16ClF2NO4/c1-3-26-17-6-5-11(8-18(17)27-4-2)7-16-20(25)28-19(24-16)12-9-14(22)15(23)10-13(12)21/h5-10H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,6,5,13,8,21,24,7,20,25,22,23,14,4,9,18,15,26,28,27,19,16,3,10,17/rA:28nCCOCCCCCCOCCCCCOOCNCCCCCCClFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;s14d18;s18;s20;d21;s22;d23;d20s24;s25;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16ClF2NO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.77099 |
Area: | 595.387 |
Solvation: | -7.1137 |
Coulombic: | -47.0956 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.795 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.13 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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