Chemical ID: 7316821

CC(C)c1ccccc1OCC(=O)Oc2ccc(cc2)C#N
Chemical ID:
7316821
Name [?]:
(4-cyanophenyl) 2-(2-isopropylphenoxy)acetate
SMILES [?]:
CC(C)c1ccccc1OCC(=O)Oc2ccc(cc2)C#N
InChi [?]:
InChI=1/C18H17NO3/c1-13(2)16-5-3-4-6-17(16)21-12-18(20)22-15-9-7-14(11-19)8-10-15/h3-10,13H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,5,8,17,19,16,20,21,11,2,18,15,4,9,12,22,13,10,14/E:(1,2)(7,8)(9,10)/rA:22nCCCCCCCCCOCCOOCCCCCCCN/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17NO3
All Atoms:39
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.59118
Area:530.465
Solvation:-3.67043
Coulombic:-31.6576
Bond Count [?]
All:23
Single:15
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:295.333
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.85
LogP (Chemaxon):4.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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