Chemical ID: 5541816

CCc1c(c(c2ccccc2n1)C(=O)OCC(=O)c3ccc(cc3)C4CCCCC4)C
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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Descriptor Annotations

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