Chemical ID: 7436417

CC1(CC(=C(C(=O)C1)C(=O)CCCN2C(=O)c3ccccc3C2=O)Nc4ccc(cc4)Br)C
Chemical ID:
7436417
Name [?]:
2-[4-[2-(4-bromophenyl)amino-4,4-dimethyl-6-oxo-1-cyclohexenyl]-4-oxo-butyl]isoindoline-1,3-dione
SMILES [?]:
CC1(CC(=C(C(=O)C1)C(=O)CCCN2C(=O)c3ccccc3C2=O)Nc4ccc(cc4)Br)C
InChi [?]:
InChI=1/C26H25BrN2O4/c1-26(2)14-20(28-17-11-9-16(27)10-12-17)23(22(31)15-26)21(30)8-5-13-29-24(32)18-6-3-4-7-19(18)25(29)33/h3-4,6-7,9-12,28H,5,8,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,19,20,12,18,21,11,28,30,27,31,13,3,8,29,26,17,22,4,9,6,5,15,23,2,32,25,14,10,7,16,24/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)(24,25)(32,33)/rA:33nCCCCCCOCCOCCCNCOCCCCCCCONCCCCCCBrC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;d9;s9;s11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;d23;s4;s25;s26;d27;s28;d29;d26s30;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25BrN2O4
All Atoms:58
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.9429
Area:688.115
Solvation:-4.25997
Coulombic:-53.6616
Bond Count [?]
All:36
Single:25
Double:11
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:509.392
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.97
LogP (Chemaxon):4.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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