Chemical ID: 6600722

CC(C)(C)C(=O)COC(=O)c1c2ccccc2nc3c1CCCC3=Cc4ccccc4Cl
Chemical ID:
6600722
Name [?]:
(3,3-dimethyl-2-oxo-butyl) 4-[(2-chlorophenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILES [?]:
CC(C)(C)C(=O)COC(=O)c1c2ccccc2nc3c1CCCC3=Cc4ccccc4Cl
InChi [?]:
InChI=1/C27H26ClNO3/c1-27(2,3)23(30)16-32-26(31)24-19-11-5-7-14-22(19)29-25-18(10-8-12-20(24)25)15-17-9-4-6-13-21(17)28/h4-7,9,11,13-15H,8,10,12,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,14,29,15,22,27,23,13,21,30,16,25,7,26,24,12,20,31,17,5,11,19,9,2,32,18,6,10,8/E:(1,2,3)/rA:32nCCCCCOCOCOCCCCCCCNCCCCCCCCCCCCCCl/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;d11s19;s20;s21;s22;s19s23;w24;s25;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26ClNO3
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.7049
Area:655.351
Solvation:-3.67886
Coulombic:-35.6513
Bond Count [?]
All:35
Single:24
Double:11
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:447.953
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.77
LogP (Chemaxon):7.28

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Descriptor Annotations

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