Chemical ID: 6882363

CC(C)COC(=O)COc1ccc2c(c1)occ(c2=O)c3ccccc3Cl
Chemical ID:
6882363
Name [?]:
isobutyl 2-[3-(2-chlorophenyl)-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
CC(C)COC(=O)COc1ccc2c(c1)occ(c2=O)c3ccccc3Cl
InChi [?]:
InChI=1/C21H19ClO5/c1-13(2)10-27-20(23)12-25-14-7-8-16-19(9-14)26-11-17(21(16)24)15-5-3-4-6-18(15)22/h3-9,11,13H,10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,23,24,22,25,11,12,15,4,17,8,2,10,21,13,18,26,14,6,19,27,7,20,9,16,5/E:(1,2)/rA:27nCCCCOCOCOCCCCCCOCCCOCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s13s18;d19;s18;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19ClO5
All Atoms:46
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.4782
Area:612.337
Solvation:-4.83021
Coulombic:-44.1519
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:386.825
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.86
LogP (Chemaxon):4.91

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue