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Chemical ID: 7350923
Chemical ID:
7350923
Name [?]:
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-ethoxy-3-methoxy-phenyl)-ethanone
SMILES [?]:
CCOc1ccc(cc1OC)C(=O)C=C2c3cc(c(cc3CCN2)OC)OC
InChi [?]:
InChI=1/C22H25NO5/c1-5-28-19-7-6-15(11-20(19)25-2)18(24)13-17-16-12-22(27-4)21(26-3)10-14(16)8-9-23-17/h6-7,10-13,23H,5,8-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,11,26,28,2,6,5,22,23,20,8,17,14,21,7,16,15,12,4,9,19,18,24,13,10,25,27,3/rA:28nCCOCCCCCCOCCOCCCCCCCCCCNOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s15s23;s19;s25;s18;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25NO5 |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.85983 |
Area: | 608.067 |
Solvation: | -9.34184 |
Coulombic: | -46.4848 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.21 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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