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Chemical ID: 7316821
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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