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Chemical ID: 4568974
Chemical ID:
4568974
Name [?]:
2-[(2,4-dimethoxyphenyl)methylene]-6-methoxy-benzofuran-3-one
SMILES [?]:
COc1ccc2c(c1)OC(=Cc3ccc(cc3OC)OC)C2=O
InChi [?]:
InChI=1/C18H16O5/c1-20-12-5-4-11(15(9-12)22-3)8-17-18(19)14-7-6-13(21-2)10-16(14)23-17/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:21,1,19,13,14,4,5,11,16,8,12,15,3,6,17,7,10,22,23,20,2,18,9/rA:23nCOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;s20;s6s10;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.59137 |
Area: | 513.389 |
Solvation: | -5.24335 |
Coulombic: | -39.3545 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 312.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.38 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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