Chemical ID: 7345069

COc1cc2c(cc1OC)C(=CC(=O)c3cc4ccccc4o3)NCC2
Chemical ID:
7345069
Name [?]:
1-benzofuran-2-yl-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-ethanone
SMILES [?]:
COc1cc2c(cc1OC)C(=CC(=O)c3cc4ccccc4o3)NCC2
InChi [?]:
InChI=1/C21H19NO4/c1-24-20-9-13-7-8-22-16(15(13)11-21(20)25-2)12-17(23)19-10-14-5-3-4-6-18(14)26-19/h3-6,9-12,22H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,20,18,21,26,25,4,16,7,12,5,17,6,11,13,22,15,3,8,24,14,2,9,23/rA:26nCOCCCCCCOCCCCOCCCCCCCCONCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s11;s24;s5s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19NO4
All Atoms:45
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.96602
Area:550.978
Solvation:-5.80842
Coulombic:-42.9231
Bond Count [?]
All:29
Single:20
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:349.38
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.28
LogP (Chemaxon):2.52

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Descriptor Annotations

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