Chemical ID: 4618526

CCOc1ccc(c(c1)OCC)C=C2C(=NOC2=O)c3ccc(cc3)Cl
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

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