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Chemical ID: 6717770
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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