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Chemical ID: 6846962
Chemical ID:
6846962
Name [?]:
2-[6,8-dimethyl-4-oxo-2-(p-tolyl)chromen-3-yl]oxyacetate
SMILES [?]:
Cc1ccc(cc1)c2c(c(=O)c3cc(cc(c3o2)C)C)OCC(=O)[O-]
InChi [?]:
InChI=1/C20H18O5/c1-11-4-6-14(7-5-11)19-20(24-10-16(21)22)17(23)15-9-12(2)8-13(3)18(15)25-19/h4-9H,10H2,1-3H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,20,19,3,7,4,6,15,13,22,2,14,16,5,12,23,10,17,8,9,24,25,11,21,18/E:(4,5)(6,7)(21,22)/rA:25nCCCCCCCCCCOCCCCCCOCCOCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s10;s12;d13;s14;d15;d12s16;s8s17;s16;s14;s9;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17O5- |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.3616 |
Area: | 535.446 |
Solvation: | -45.7477 |
Coulombic: | -27.1585 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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