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Chemical ID: 5709345
Chemical ID:
5709345
Name [?]:
2-(1,3-dioxoisoindolin-2-yl)ethyl 3-[4-(cyanomethoxy)-3-methoxy-phenyl]prop-2-enoate
SMILES [?]:
COc1cc(ccc1OCC#N)C=CC(=O)OCCN2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C22H18N2O6/c1-28-19-14-15(6-8-18(19)29-12-10-23)7-9-20(25)30-13-11-24-21(26)16-4-2-3-5-17(16)22(24)27/h2-9,14H,11-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,26,24,27,6,13,7,14,11,19,10,18,4,5,23,28,8,3,15,21,29,12,20,16,22,30,2,9,17/E:(2,3)(4,5)(16,17)(21,22)(26,27)/rA:30nCOCCCCCCOCCNCCCOOCCNCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s20s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.50804 |
Area: | 641.233 |
Solvation: | -7.52278 |
Coulombic: | -62.9768 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.388 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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