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Chemical ID: 4575192
Chemical ID:
4575192
Name [?]:
[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3cc(c(c(c3)OC)OC)OC)C2=O
InChi [?]:
InChI=1/C21H20O7/c1-5-19(22)27-13-6-7-14-15(11-13)28-16(20(14)23)8-12-9-17(24-2)21(26-4)18(10-12)25-3/h6-11H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,26,24,2,7,8,14,20,16,11,15,6,9,10,13,19,17,3,27,18,4,28,21,25,23,5,12/E:(2,3)(9,10)(17,18)(24,25)/rA:28nCCCOOCCCCCCOCCCCCCCCOCOCOCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s17;s25;s9s13;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.79487 |
Area: | 598.101 |
Solvation: | -7.15767 |
Coulombic: | -56.5108 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.7 |
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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