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Chemical ID: 4572312
Chemical ID:
4572312
Name [?]:
tert-butyl 2-[2-[(3,4-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
CC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc3ccc(c(c3)OC)OC)C2=O
InChi [?]:
InChI=1/C23H24O7/c1-23(2,3)30-21(24)13-28-15-7-8-16-18(12-15)29-20(22(16)25)11-14-6-9-17(26-4)19(10-14)27-5/h6-12H,13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,26,20,11,12,21,24,18,15,8,19,10,13,22,14,23,17,6,29,2,7,30,27,25,9,16,5/E:(1,2,3)/rA:30nCCCCOCOCOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s13s17;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54084 |
Area: | 653.52 |
Solvation: | -7.79716 |
Coulombic: | -57.7622 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.11 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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