Chemical ID: 4084609

COc1cc(cc(c1OC)OC)C=C2C(=O)OC(=N2)c3cc(c(cc3Cl)F)F
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

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Descriptor Annotations

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