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Chemical ID: 4573419
Chemical ID:
4573419
Name [?]:
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-6-yl] 2-methylpropanoate
SMILES [?]:
CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccc(c(c3OC)OC)OC)C2=O
InChi [?]:
InChI=1/C22H22O7/c1-12(2)22(24)28-14-7-8-15-17(11-14)29-18(19(15)23)10-13-6-9-16(25-3)21(27-5)20(13)26-4/h6-12H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,27,23,25,17,8,9,18,15,12,2,16,7,10,19,11,14,28,21,20,4,29,5,26,22,24,6,13/E:(1,2)/rA:29nCCCCOOCCCCCCOCCCCCCCCOCOCOCCO/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s20;s24;s19;s26;s10s14;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.43511 |
Area: | 624.258 |
Solvation: | -6.17135 |
Coulombic: | -58.4503 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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