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Chemical ID: 4154530
Chemical ID:
4154530
Name [?]:
[3-(4-chloro-3,5-dimethyl-phenoxy)-4-oxo-chromen-7-yl] 2-ethylbutanoate
SMILES [?]:
CCC(CC)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc3cc(c(c(c3)C)Cl)C
InChi [?]:
InChI=1/C23H23ClO5/c1-5-15(6-2)23(26)29-16-7-8-18-19(11-16)27-12-20(22(18)25)28-17-9-13(3)21(24)14(4)10-17/h7-12,15H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,27,29,2,4,10,11,26,22,14,16,25,23,3,9,21,12,13,17,24,18,6,28,19,7,15,20,8/E:(1,2)(3,4)(5,6)(9,10)(13,14)/rA:29nCCCCCCOOCCCCCCOCCCOOCCCCCCCClC/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;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23ClO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3197 |
Area: | 634.974 |
Solvation: | -3.5547 |
Coulombic: | -44.1141 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.878 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.03 |
LogP (Chemaxon): | 6.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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