Chemical ID: 5766190

c1ccc(cc1)C=C2C(=NOC2=O)c3ccc(cc3)c4ccccc4
Chemical ID:
5766190
Name [?]:
4-benzylidene-3-(4-phenylphenyl)-isoxazol-5-one
SMILES [?]:
c1ccc(cc1)C=C2C(=NOC2=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C22H15NO2/c24-22-20(15-16-7-3-1-4-8-16)21(23-25-22)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-15H
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,16,18,15,19,7,4,20,17,14,8,9,12,10,13,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCNOCOCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s10;s8s11;d12;s9;s14;d15;s16;d17;d14s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H15NO2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.1594
Area:497.076
Solvation:-2.26747
Coulombic:-20.9143
Bond Count [?]
All:28
Single:16
Double:12
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:325.36
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.11
LogP (Chemaxon):5.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue