Chemical ID: 6856630

CCOC(=O)COc1c(=O)c2ccc(cc2oc1c3ccc(cc3)OC)C
Chemical ID:
6856630
Name [?]:
ethyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxo-chromen-3-yl]oxyacetate
SMILES [?]:
CCOC(=O)COc1c(=O)c2ccc(cc2oc1c3ccc(cc3)OC)C
InChi [?]:
InChI=1/C21H20O6/c1-4-25-18(22)12-26-21-19(23)16-10-5-13(2)11-17(16)27-20(21)14-6-8-15(24-3)9-7-14/h5-11H,4,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,26,2,13,20,24,21,23,12,15,6,14,19,22,11,16,4,9,18,8,5,10,25,3,7,17/E:(6,7)(8,9)/rA:27nCCOCOCOCCOCCCCCCOCCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20O6
All Atoms:47
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.31884
Area:588.168
Solvation:-5.38537
Coulombic:-52.6205
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:368.38
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.35
LogP (Chemaxon):3.5

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