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Chemical ID: 7436724
Chemical ID:
7436724
Name [?]:
2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)-butyl]isoindoline-1,3-dione
SMILES [?]:
CC1(CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)NCCc4ccc(c(c4)OC)OC)C(=O)C1)C
InChi [?]:
InChI=1/C30H34N2O6/c1-30(2)17-23(33)27(24(34)18-30)22(31-14-13-19-11-12-25(37-3)26(16-19)38-4)10-7-15-32-28(35)20-8-5-6-9-21(20)29(32)36/h5-6,8-9,11-12,16,31H,7,10,13-15,17-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,38,34,32,16,17,9,15,18,8,26,27,24,23,10,30,3,37,25,14,19,7,4,35,28,29,6,12,20,2,22,11,5,36,13,21,33,31/E:(1,2)(5,6)(8,9)(17,18)(20,21)(23,24)(28,29)(33,34)(35,36)/rA:38nCCCCOCCCCCNCOCCCCCCCONCCCCCCCCOCOCCOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;d20;s7;s22;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s6;d35;s2s35;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N2O6 |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1464 |
Area: | 775.559 |
Solvation: | -8.24257 |
Coulombic: | -67.4207 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 518.601 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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