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Chemical ID: 4705960
Chemical ID:
4705960
Name [?]:
2-[[2-[(1,3-dioxoisoindolin-2-yl)methyl]phenyl]methyl]isoindoline-1,3-dione
SMILES [?]:
c1ccc(c(c1)CN2C(=O)c3ccccc3C2=O)CN4C(=O)c5ccccc5C4=O
InChi [?]:
InChI=1/C24H16N2O4/c27-21-17-9-3-4-10-18(17)22(28)25(21)13-15-7-1-2-8-16(15)14-26-23(29)19-11-5-6-12-20(19)24(26)30/h1-12H,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,13,14,25,26,6,3,12,15,24,27,7,19,5,4,11,16,23,28,9,17,21,29,8,20,10,18,22,30/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28,29,30)/rA:30nCCCCCCCNCOCCCCCCCOCNCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;s4;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s20s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H16N2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7882 |
Area: | 597.604 |
Solvation: | -4.1519 |
Coulombic: | -55.0331 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 396.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.67 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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