Chemical ID: 4154530

CCC(CC)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc3cc(c(c(c3)C)Cl)C
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

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