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Chemical ID: 5148359
Chemical ID:
5148359
Name [?]:
2-(2,5-dimethoxyphenyl)-6-sec-butyl-quinoline-4-carboxylic acid
SMILES [?]:
CCC(C)c1ccc2c(c1)c(cc(n2)c3cc(ccc3OC)OC)C(=O)O
InChi [?]:
InChI=1/C22H23NO4/c1-5-13(2)14-6-8-19-16(10-14)17(22(24)25)12-20(23-19)18-11-15(26-3)7-9-21(18)27-4/h6-13H,5H2,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,4,24,22,2,6,18,7,19,10,16,12,3,5,17,9,11,15,8,13,20,25,14,26,27,23,21/E:(24,25)/rA:27cCCCCCCCCCCCCCNCCCCCCOCOCCOO/rB:s1;s2;s3;s3;s5;d6;s7;s8;d5s9;d9;s11;d12;d8s13;s13;s15;d16;s17;d18;d15s19;s20;s21;s17;s23;s11;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.52781 |
Area: | 584.152 |
Solvation: | -5.07599 |
Coulombic: | -47.4048 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 365.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.57 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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