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Chemical ID: 7436417
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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