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Chemical ID: 6875839
Chemical ID:
6875839
Name [?]:
isobutyl 2-[3-(2-ethylphenoxy)-4-oxo-chromen-7-yl]oxypropanoate
SMILES [?]:
CCc1ccccc1Oc2coc3cc(ccc3c2=O)OC(C)C(=O)OCC(C)C
InChi [?]:
InChI=1/C24H26O6/c1-5-17-8-6-7-9-20(17)30-22-14-27-21-12-18(10-11-19(21)23(22)25)29-16(4)24(26)28-13-15(2)3/h6-12,14-16H,5,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,30,23,2,5,6,4,7,16,17,14,27,11,28,22,3,15,18,8,13,10,19,24,20,25,12,26,21,9/E:(2,3)/rA:30cCCCCCCCCOCCOCCCCCCCOOCCCOOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;d19;s15;s21;s22;s22;d24;s24;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26O6 |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5933 |
Area: | 657.809 |
Solvation: | -4.85191 |
Coulombic: | -53.509 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.4 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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