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Chemical ID: 4299024
Chemical ID:
4299024
Name [?]:
1-[4-(2-chlorophenoxy)butoxy]-4-methoxy-benzene
SMILES [?]:
COc1ccc(cc1)OCCCCOc2ccccc2Cl
InChi [?]:
InChI=1/C17H19ClO3/c1-19-14-8-10-15(11-9-14)20-12-4-5-13-21-17-7-3-2-6-16(17)18/h2-3,6-11H,4-5,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,11,12,19,16,4,8,5,7,10,13,3,6,20,15,21,2,9,14/E:(8,9)(10,11)/rA:21nCOCCCCCCOCCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19ClO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.77396 |
Area: | 539.068 |
Solvation: | -4.70272 |
Coulombic: | -24.3263 |
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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