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Chemical ID: 4299481
Chemical ID:
4299481
Name [?]:
1-[3-(3-chlorophenoxy)propoxy]-4-methoxy-benzene
SMILES [?]:
COc1ccc(cc1)OCCCOc2cccc(c2)Cl
InChi [?]:
InChI=1/C16H17ClO3/c1-18-14-6-8-15(9-7-14)19-10-3-11-20-16-5-2-4-13(17)12-16/h2,4-9,12H,3,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,11,17,15,4,8,5,7,10,12,19,18,3,6,14,20,2,9,13/E:(6,7)(8,9)/rA:20nCOCCCCCCOCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17ClO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.13138 |
Area: | 516.322 |
Solvation: | -4.77667 |
Coulombic: | -23.3791 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.757 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.56 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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