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Chemical ID: 4282968
Chemical ID:
4282968
Name [?]:
(2,3-dichlorophenyl) 4-(2,4-dichlorophenoxy)butanoate
SMILES [?]:
c1cc(c(c(c1)Cl)Cl)OC(=O)CCCOc2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C16H12Cl4O3/c17-10-6-7-13(12(19)9-10)22-8-2-5-15(21)23-14-4-1-3-11(18)16(14)20/h1,3-4,6-7,9H,2,5,8H2
InChi Info:
AuxInfo=1/0/N:1,13,6,2,12,18,17,14,20,19,5,21,16,3,10,4,23,7,22,8,11,15,9/rA:23nCCCCCCClClOCOCCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s3;s9;d10;s10;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12Cl4O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7112 |
Area: | 600.284 |
Solvation: | -3.2959 |
Coulombic: | -28.0387 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.075 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.21 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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