Chemical ID: 6717770

COc1cccc(c1OC)C=C2C(=NOC2=O)c3ccc(cc3)Cl
Chemical ID:
6717770
Name [?]:
3-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylene]isoxazol-5-one
SMILES [?]:
COc1cccc(c1OC)C=C2C(=NOC2=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H14ClNO4/c1-22-15-5-3-4-12(17(15)23-2)10-14-16(20-24-18(14)21)11-6-8-13(19)9-7-11/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,6,4,19,23,20,22,11,18,7,21,12,3,13,8,16,24,14,17,2,9,15/E:(6,7)(8,9)/rA:24nCOCCCCCCOCCCCNOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s14;s12s15;d16;s13;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14ClNO4
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:7.34845
Area:490.649
Solvation:-4.91777
Coulombic:-32.7122
Bond Count [?]
All:26
Single:17
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:343.761
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.35
LogP (Chemaxon):4.14

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