Chemical ID: 4566265

COc1ccc(cc1OC)C=C2C(=NOC2=O)c3ccccc3
Chemical ID:
4566265
Name [?]:
4-[(3,4-dimethoxyphenyl)methylene]-3-phenyl-isoxazol-5-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=NOC2=O)c3ccccc3
InChi [?]:
InChI=1/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-17(19-23-18(14)20)13-6-4-3-5-7-13/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,21,20,22,19,23,5,4,11,7,6,18,12,3,8,13,16,14,17,2,9,15/E:(4,5)(6,7)/rA:23nCOCCCCCCOCCCCNOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s14;s12s15;d16;s13;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15NO4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:6.00636
Area:461.942
Solvation:-5.54218
Coulombic:-31.7635
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:309.316
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.73
LogP (Chemaxon):3.63

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Descriptor Annotations

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