Chemical ID: 5709345

COc1cc(ccc1OCC#N)C=CC(=O)OCCN2C(=O)c3ccccc3C2=O
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

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Descriptor Annotations

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