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Chemical ID: 6847254
Chemical ID:
6847254
Name [?]:
isopropyl 2-[2-(2-chlorophenyl)-5,7-dimethyl-4-oxo-chromen-3-yl]oxyacetate
SMILES [?]:
Cc1cc(c2c(c1)oc(c(c2=O)OCC(=O)OC(C)C)c3ccccc3Cl)C
InChi [?]:
InChI=1/C22H21ClO5/c1-12(2)27-18(24)11-26-22-20(25)19-14(4)9-13(3)10-17(19)28-21(22)15-7-5-6-8-16(15)23/h5-10,12H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:19,20,1,28,23,24,22,25,3,7,14,18,2,4,21,26,6,15,5,11,9,10,27,16,12,13,17,8/E:(1,2)/rA:28nCCCCCCCOCCCOOCCOOCCCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s5s10;d11;s10;s13;s14;d15;s15;s17;s18;s18;s9;s21;d22;s23;d24;d21s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClO5 |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2318 |
Area: | 603.954 |
Solvation: | -3.86703 |
Coulombic: | -46.6721 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.852 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.95 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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