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Chemical ID: 6464101

COc1cc(c(cc1O)Cl)C2C3=C(CCCC3=O)N(C4=C2C(=O)CCC4)c5ccc(cc5)Cl

Chemical ID:

6464101

Name [?]:

9-(2-chloro-4-hydroxy-5-methoxy-phenyl)-10-(4-chlorophenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

SMILES [?]:

COc1cc(c(cc1O)Cl)C2C3=C(CCCC3=O)N(C4=C2C(=O)CCC4)c5ccc(cc5)Cl

InChi [?]:

InChI=1/C26H23Cl2NO4/c1-33-23-12-16(17(28)13-22(23)32)24-25-18(4-2-6-20(25)30)29(15-10-8-14(27)9-11-15)19-5-3-7-21(31)26(19)24/h8-13,24,32H,2-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,25,14,26,16,24,29,31,28,32,4,7,30,27,5,6,13,20,17,22,8,3,11,12,21,33,10,19,18,23,9,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(25,26)(30,31)/rA:33nCOCCCCCCOClCCCCCCCONCCCOCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s5;s11;d12;s13;s14;s15;s12s16;d17;s13;s19;s11d20;s21;d22;s22;s24;s20s25;s19;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃Cl₂NO₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0375
Area:	634.244
Solvation:	-5.81859
Coulombic:	-43.6178

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	484.371
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.53
LogP (Chemaxon):	4.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value