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Chemical ID: 7338968
Chemical ID:
7338968
Name [?]:
[2-[(3,4-dimethoxyphenyl)methylene]-7-methyl-3-oxo-benzofuran-6-yl] dimethylaminoformate
SMILES [?]:
Cc1c(ccc2c1OC(=Cc3ccc(c(c3)OC)OC)C2=O)OC(=O)N(C)C
InChi [?]:
InChI=1/C21H21NO6/c1-12-15(28-21(24)22(2)3)9-7-14-19(23)18(27-20(12)14)11-13-6-8-16(25-4)17(10-13)26-5/h6-11H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,28,20,18,12,5,13,4,16,10,2,11,6,3,14,15,9,21,7,24,26,22,25,19,17,8,23/E:(2,3)/rA:28nCCCCCCCOCCCCCCCCOCOCCOOCONCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s6s9;d21;s3;s23;d24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO6 |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.99509 |
Area: | 600.519 |
Solvation: | -6.01789 |
Coulombic: | -60.4329 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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