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Chemical ID: 4218535
Chemical ID:
4218535
Name [?]:
(2,2,4-trimethyl-1H-quinolin-6-yl) 3-methoxybenzoate
SMILES [?]:
CC1=CC(Nc2c1cc(cc2)OC(=O)c3cccc(c3)OC)(C)C
InChi [?]:
InChI=1/C20H21NO3/c1-13-12-20(2,3)21-18-9-8-16(11-17(13)18)24-19(22)14-6-5-7-15(10-14)23-4/h5-12,21H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,24,22,17,16,18,10,11,20,8,3,2,15,19,9,7,6,13,4,5,14,21,12/E:(2,3)/rA:24nCCCCNCCCCCCOCOCCCCCCOCCC/rB:s1;d2;s3;s4;s5;s2s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3132 |
Area: | 538.014 |
Solvation: | -3.13713 |
Coulombic: | -39.6207 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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