Chemical ID: 4619317

CCCCCOc1ccc(cc1)C=C2C(=NOC2=O)c3ccc(cc3)Cl
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

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