Chemical ID: 6851484

CCCCc1ccc(cc1)c2ccc(o2)c3cc(c4cc(ccc4n3)Br)C(=O)[O-]
Chemical ID:
6851484
Name [?]:
6-bromo-2-[5-(4-butylphenyl)-2-furyl]-quinoline-4-carboxylate
SMILES [?]:
CCCCc1ccc(cc1)c2ccc(o2)c3cc(c4cc(ccc4n3)Br)C(=O)[O-]
InChi [?]:
InChI=1/C24H20BrNO3/c1-2-3-4-15-5-7-16(8-6-15)22-11-12-23(29-22)21-14-19(24(27)28)18-13-17(25)9-10-20(18)26-21/h5-14H,2-4H2,1H3,(H,27,28)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,7,9,22,23,12,13,20,17,5,8,21,19,18,24,16,11,14,27,26,25,28,29,15/E:(5,6)(7,8)(27,28)/rA:29nCCCCCCCCCCCCCCOCCCCCCCCCNBrCOO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s14;s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s21;s18;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H19BrNO3-
All Atoms:48
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-25.7237
Area:647.193
Solvation:-41.9036
Coulombic:-19.11
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:449.317
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.78
LogP (Chemaxon):6.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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