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Chemical ID: 4303787
Chemical ID:
4303787
Name [?]:
4-[(5-butyl-2-thienyl)methylene]-3-phenyl-isoxazol-5-one
SMILES [?]:
CCCCc1ccc(s1)C=C2C(=NOC2=O)c3ccccc3
InChi [?]:
InChI=1/C18H17NO2S/c1-2-3-9-14-10-11-15(22-14)12-16-17(19-21-18(16)20)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,20,19,21,18,22,4,6,7,10,17,5,8,11,12,15,13,16,14,9/E:(5,6)(7,8)/rA:22nCCCCCCCCSCCCNOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s8;w10;s11;d12;s13;s11s14;d15;s12;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4556 |
Area: | 494.613 |
Solvation: | -1.90969 |
Coulombic: | -19.6775 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.399 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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