Chemical ID: 5148359

CCC(C)c1ccc2c(c1)c(cc(n2)c3cc(ccc3OC)OC)C(=O)O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue