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Chemical ID: 4851080
Chemical ID:
4851080
Name [?]:
(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-methanone
SMILES [?]:
CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)c4ccccc4Cl)OCC)OCC
InChi [?]:
InChI=1/C31H36ClNO5/c1-5-35-27-14-13-21(18-28(27)36-6-2)17-26-24-20-30(38-8-4)29(37-7-3)19-22(24)15-16-33(26)31(34)23-11-9-10-12-25(23)32/h9-14,18-20,26H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,35,38,2,11,34,37,28,29,27,30,6,5,21,22,13,8,19,16,7,20,26,15,31,14,4,9,18,17,24,32,23,25,3,10,33,36/rA:38cCCOCCCCCCOCCCCCCCCCCCCNCOCCCCCCClOCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s14s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;s18;s33;s34;s17;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36ClNO5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.85746 |
Area: | 697.973 |
Solvation: | -8.59187 |
Coulombic: | -47.8933 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 538.074 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 6.53 |
LogP (Chemaxon): | 5.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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