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Chemical ID: 6847385
Chemical ID:
6847385
Name [?]:
[2-(4-methoxyphenyl)-5,7-dimethyl-4-oxo-chromen-3-yl] 2-methylpropanoate
SMILES [?]:
Cc1cc(c2c(c1)oc(c(c2=O)OC(=O)C(C)C)c3ccc(cc3)OC)C
InChi [?]:
InChI=1/C22H22O5/c1-12(2)22(24)27-21-19(23)18-14(4)10-13(3)11-17(18)26-20(21)15-6-8-16(25-5)9-7-15/h6-12H,1-5H3
InChi Info:
AuxInfo=1/0/N:17,18,1,27,26,20,24,21,23,3,7,16,2,4,19,22,6,5,11,9,10,14,12,15,25,8,13/E:(1,2)(6,7)(8,9)/rA:27nCCCCCCCOCCCOOCOCCCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s5s10;d11;s10;s13;d14;s14;s16;s16;s9;s19;d20;s21;d22;d19s23;s22;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O5 |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2155 |
Area: | 558.341 |
Solvation: | -3.74302 |
Coulombic: | -44.4353 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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