Chemical ID: 6891609

CCCC(=O)Oc1c(=O)c2ccccc2oc1c3ccc(c(c3)OC)OC
Chemical ID:
6891609
Name [?]:
[2-(3,4-dimethoxyphenyl)-4-oxo-chromen-3-yl] butanoate
SMILES [?]:
CCCC(=O)Oc1c(=O)c2ccccc2oc1c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H20O6/c1-4-7-18(22)27-21-19(23)14-8-5-6-9-15(14)26-20(21)13-10-11-16(24-2)17(12-13)25-3/h5-6,8-12H,4,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,25,2,12,13,3,11,14,19,20,23,18,10,15,21,22,4,8,17,7,5,9,26,24,16,6/rA:27nCCCCOOCCOCCCCCCOCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d7s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20O6
All Atoms:47
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.36953
Area:575.324
Solvation:-6.01358
Coulombic:-50.39
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:4.13
LogP (Chemaxon):3.64

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