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Chemical ID: 5766173
Chemical ID:
5766173
Name [?]:
4-[(4-butoxyphenyl)methylene]-3-(m-tolyl)isoxazol-5-one
SMILES [?]:
CCCCOc1ccc(cc1)C=C2C(=NOC2=O)c3cccc(c3)C
InChi [?]:
InChI=1/C21H21NO3/c1-3-4-12-24-18-10-8-16(9-11-18)14-19-20(22-25-21(19)23)17-7-5-6-15(2)13-17/h5-11,13-14H,3-4,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,3,21,22,20,8,10,7,11,4,24,12,23,9,19,6,13,14,17,15,18,5,16/E:(8,9)(10,11)/rA:25nCCCCOCCCCCCCCCNOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s15;s13s16;d17;s14;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.109 |
Area: | 533.671 |
Solvation: | -3.23272 |
Coulombic: | -26.4417 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.87 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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