Chemical ID: 6854558

Cc1ccccc1OC(=O)CCCOc2ccc(cc2)Cl
Chemical ID:
6854558
Name [?]:
o-tolyl 4-(4-chlorophenoxy)butanoate
SMILES [?]:
Cc1ccccc1OC(=O)CCCOc2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H17ClO3/c1-13-5-2-3-6-16(13)21-17(19)7-4-12-20-15-10-8-14(18)9-11-15/h2-3,5-6,8-11H,4,7,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,12,3,6,11,17,19,16,20,13,2,18,15,7,9,21,10,14,8/E:(8,9)(10,11)/rA:21nCCCCCCCOCOCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17ClO3
All Atoms:38
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.0132
Area:525.738
Solvation:-3.13021
Coulombic:-27.5433
Bond Count [?]
All:22
Single:15
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:304.768
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.57
LogP (Chemaxon):4.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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