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Chemical ID: 5541816
Chemical ID:
5541816
Name [?]:
[2-(4-cyclohexylphenyl)-2-oxo-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate
SMILES [?]:
CCc1c(c(c2ccccc2n1)C(=O)OCC(=O)c3ccc(cc3)C4CCCCC4)C
InChi [?]:
InChI=1/C27H29NO3/c1-3-23-18(2)26(22-11-7-8-12-24(22)28-23)27(30)31-17-25(29)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,28,27,29,8,9,26,30,7,10,21,23,20,24,16,4,25,22,19,6,3,11,17,5,13,12,18,14,15/E:(5,6)(9,10)(13,14)(15,16)/rA:31nCCCCCCCCCCCNCOOCCOCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s5;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s28;s25s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29NO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.217 |
Area: | 671.83 |
Solvation: | -3.57879 |
Coulombic: | -35.6762 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.524 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.95 |
LogP (Chemaxon): | 5.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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