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Chemical ID: 7436424
Chemical ID:
7436424
Name [?]:
2-[4-[4,4-dimethyl-2-(2-naphthylamino)-6-oxo-1-cyclohexenyl]-4-oxo-butyl]isoindoline-1,3-dione
SMILES [?]:
CC1(CC(=C(C(=O)C1)C(=O)CCCN2C(=O)c3ccccc3C2=O)Nc4ccc5ccccc5c4)C
InChi [?]:
InChI=1/C30H28N2O4/c1-30(2)17-24(31-21-14-13-19-8-3-4-9-20(19)16-21)27(26(34)18-30)25(33)12-7-15-32-28(35)22-10-5-6-11-23(22)29(32)36/h3-6,8-11,13-14,16,31H,7,12,15,17-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,31,32,19,20,12,30,33,18,21,11,28,27,13,35,3,8,29,34,26,17,22,4,9,6,5,15,23,2,25,14,10,7,16,24/E:(1,2)(5,6)(10,11)(22,23)(28,29)(35,36)/rA:36nCCCCCCOCCOCCCNCOCCCCCCCONCCCCCCCCCCC/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;s29;d30;s31;d32;d29s33;d26s34;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28N2O4 |
All Atoms: | 64 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3315 |
Area: | 715.866 |
Solvation: | -4.56518 |
Coulombic: | -54.5294 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 480.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.44 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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