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Chemical ID: 4618526
Chemical ID:
4618526
Name [?]:
3-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)methylene]isoxazol-5-one
SMILES [?]:
CCOc1ccc(c(c1)OCC)C=C2C(=NOC2=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H18ClNO4/c1-3-24-16-10-7-14(18(12-16)25-4-2)11-17-19(22-26-20(17)23)13-5-8-15(21)9-6-13/h5-12H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,21,25,6,22,24,5,13,9,20,7,23,4,14,8,15,18,26,16,19,3,10,17/E:(5,6)(8,9)/rA:26nCCOCCCCCCOCCCCCNOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s7;w13;s14;d15;s16;s14s17;d18;s15;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClNO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36904 |
Area: | 537.372 |
Solvation: | -4.06525 |
Coulombic: | -32.915 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 371.814 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.47 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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