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Chemical ID: 7047786
Chemical ID:
7047786
Name [?]:
[3-oxo-2-(p-tolylmethylene)benzofuran-6-yl] 2-methylpropanoate
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)C(C)C
InChi [?]:
InChI=1/C20H18O4/c1-12(2)20(22)23-15-8-9-16-17(11-15)24-18(19(16)21)10-14-6-4-13(3)5-7-14/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,3,7,4,6,14,13,8,16,22,2,5,15,12,17,9,10,20,11,21,19,18/E:(1,2)(4,5)(6,7)/rA:24nCCCCCCCCCCOCCCCCCOOCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;s15;s19;d20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O4 |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.812 |
Area: | 541.023 |
Solvation: | -2.71359 |
Coulombic: | -37.1418 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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