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Chemical ID: 7048705
Chemical ID:
7048705
Name [?]:
methyl 2-[2-[(4-ethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxypropanoate
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(C)C(=O)OC
InChi [?]:
InChI=1/C21H20O6/c1-4-25-15-7-5-14(6-8-15)11-19-20(22)17-10-9-16(12-18(17)27-19)26-13(2)21(23)24-3/h5-13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,27,2,6,8,5,9,16,15,10,18,22,7,4,17,14,19,11,12,24,13,25,26,3,21,20/E:(5,6)(7,8)/rA:27cCCOCCCCCCCCCOCCCCCCOOCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;s22;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O6 |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.68946 |
Area: | 606.125 |
Solvation: | -5.46367 |
Coulombic: | -52.3505 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.11 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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