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Chemical ID: 4299561
Chemical ID:
4299561
Name [?]:
1-[4-(3-chlorophenoxy)butoxy]-4-methoxy-benzene
SMILES [?]:
COc1ccc(cc1)OCCCCOc2cccc(c2)Cl
InChi [?]:
InChI=1/C17H19ClO3/c1-19-15-7-9-16(10-8-15)20-11-2-3-12-21-17-6-4-5-14(18)13-17/h4-10,13H,2-3,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,17,18,16,4,8,5,7,10,13,20,19,3,6,15,21,2,9,14/E:(7,8)(9,10)/rA:21nCOCCCCCCOCCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19ClO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.98763 |
Area: | 540.744 |
Solvation: | -4.53097 |
Coulombic: | -23.945 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 306.784 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.92 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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