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Chemical ID: 4084609
Chemical ID:
4084609
Name [?]:
2-(2-chloro-4,5-difluoro-phenyl)-4-[(3,4,5-trimethoxyphenyl)methylene]oxazol-5-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)OC(=N2)c3cc(c(cc3Cl)F)F
InChi [?]:
InChI=1/C19H14ClF2NO5/c1-25-15-5-9(6-16(26-2)17(15)27-3)4-14-19(24)28-18(23-14)10-7-12(21)13(22)8-11(10)20/h4-8H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,13,4,6,21,24,5,20,25,22,23,14,3,7,8,18,15,26,28,27,19,16,2,11,9,17/E:(1,2)(5,6)(15,16)(25,26)/rA:28nCOCCCCCCOCOCCCCOOCNCCCCCCClFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;s14d18;s18;s20;d21;s22;d23;d20s24;s25;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClF2NO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.8916 |
Area: | 569.456 |
Solvation: | -8.3448 |
Coulombic: | -53.7897 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.768 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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