Chemical ID: 4303787

CCCCc1ccc(s1)C=C2C(=NOC2=O)c3ccccc3
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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