Chemical ID: 5713831

COc1ccc(cc1OC)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CC=C
Chemical ID:
5713831
Name [?]:
1-allyl-5-(3,4-dimethoxyphenyl)-4-(hydroxy-phenyl-methylene)-pyrrolidine-2,3-dione
SMILES [?]:
COc1ccc(cc1OC)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CC=C
InChi [?]:
InChI=1/C22H21NO5/c1-4-12-23-19(15-10-11-16(27-2)17(13-15)28-3)18(21(25)22(23)26)20(24)14-8-6-5-7-9-14/h4-11,13,19,24H,1,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:28,1,10,27,17,16,18,15,19,5,4,26,7,14,6,3,8,12,11,13,21,23,25,20,22,24,2,9/E:(6,7)(8,9)/rA:28cCOCCCCCCOCCCCCCCCCCOCOCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;s25;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21NO5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:7.25717
Area:566.918
Solvation:-6.91578
Coulombic:-59.8956
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:379.406
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.73
LogP (Chemaxon):2.01

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