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Chemical ID: 3966981
Chemical ID:
3966981
Name [?]:
2-pyridylmethyl 2-(4-isobutylphenyl)propanoate
SMILES [?]:
CC(C)Cc1ccc(cc1)C(C)C(=O)OCc2ccccn2
InChi [?]:
InChI=1/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,12,19,20,18,6,10,7,9,21,4,16,2,11,5,8,17,13,22,14,15/E:(1,2)(7,8)(9,10)/rA:22cCCCCCCCCCCCCCOOCCCCCCN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s11;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9991 |
Area: | 531.35 |
Solvation: | -2.28466 |
Coulombic: | -26.8308 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 297.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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