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Chemical ID: 4619317
Chemical ID:
4619317
Name [?]:
3-(4-chlorophenyl)-4-[(4-pentoxyphenyl)methylene]isoxazol-5-one
SMILES [?]:
CCCCCOc1ccc(cc1)C=C2C(=NOC2=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H20ClNO3/c1-2-3-4-13-25-18-11-5-15(6-12-18)14-19-20(23-26-21(19)24)16-7-9-17(22)10-8-16/h5-12,14H,2-4,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,9,11,21,25,22,24,8,12,5,13,10,20,23,7,14,15,18,26,16,19,6,17/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCCCCOCCCCCCCCCNOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;d15;s16;s14s17;d18;s15;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7046 |
Area: | 564.336 |
Solvation: | -3.40376 |
Coulombic: | -26.8241 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.841 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.62 |
LogP (Chemaxon): | 6.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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