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Chemical ID: 4574055
Chemical ID:
4574055
Name [?]:
[2-[(3,4-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3ccc(c(c3)OC)OC)C2=O
InChi [?]:
InChI=1/C20H18O6/c1-4-19(21)25-13-6-7-14-16(11-13)26-18(20(14)22)10-12-5-8-15(23-2)17(9-12)24-3/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,2,16,7,8,17,20,14,11,15,6,9,18,10,19,13,3,25,4,26,23,21,5,12/rA:26nCCCOOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s9s13;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.24139 |
Area: | 577.777 |
Solvation: | -6.20305 |
Coulombic: | -49.0713 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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