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Chemical ID: 4145242
Chemical ID:
4145242
Name [?]:
[3-(3,5-dimethylphenoxy)-4-oxo-chromen-7-yl] 2-ethylbutanoate
SMILES [?]:
CCC(CC)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc3cc(cc(c3)C)C
InChi [?]:
InChI=1/C23H24O5/c1-5-16(6-2)23(25)28-17-7-8-19-20(12-17)26-13-21(22(19)24)27-18-10-14(3)9-15(4)11-18/h7-13,16H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,27,28,2,4,10,11,24,26,22,14,16,25,23,3,9,21,12,13,17,18,6,19,7,15,20,8/E:(1,2)(3,4)(5,6)(10,11)(14,15)/rA:28nCCCCCCOOCCCCCCOCCCOOCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;s20;s21;d22;s23;d24;d21s25;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7426 |
Area: | 610.878 |
Solvation: | -3.52933 |
Coulombic: | -44.068 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.83 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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