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Chemical ID: 4840463
Chemical ID:
4840463
Name [?]:
4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylene]-3-phenyl-isoxazol-5-one
SMILES [?]:
c1ccc(cc1)C2=NOC(=O)C2=Cc3ccc(cc3)OCc4ccccc4Cl
InChi [?]:
InChI=1/C23H16ClNO3/c24-21-9-5-4-8-18(21)15-27-19-12-10-16(11-13-19)14-20-22(25-28-23(20)26)17-6-2-1-3-7-17/h1-14H,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,25,3,5,23,26,15,19,16,18,13,21,14,4,22,17,12,27,7,10,28,8,11,20,9/E:(2,3)(6,7)(10,11)(12,13)/rA:28nCCCCCCCNOCOCCCCCCCCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s7s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16ClNO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8368 |
Area: | 556.579 |
Solvation: | -3.07765 |
Coulombic: | -28.5172 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.831 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.42 |
LogP (Chemaxon): | 6.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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