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Chemical ID: 4576196
Chemical ID:
4576196
Name [?]:
2-[(3,4-dimethoxyphenyl)methylene]-6-ethoxy-benzofuran-3-one
SMILES [?]:
CCOc1ccc2c(c1)OC(=Cc3ccc(c(c3)OC)OC)C2=O
InChi [?]:
InChI=1/C19H18O5/c1-4-23-13-6-7-14-16(11-13)24-18(19(14)20)10-12-5-8-15(21-2)17(9-12)22-3/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,2,14,5,6,15,18,12,9,13,4,7,16,8,17,11,23,24,21,19,3,10/rA:24nCCOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s7s11;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.03997 |
Area: | 538.34 |
Solvation: | -6.41854 |
Coulombic: | -38.9242 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.53 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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