Chemical ID: 4145919

CCC(=O)Oc1ccc2c(c1)occ(c2=O)Oc3cc(cc(c3)C)C
Chemical ID:
4145919
Name [?]:
[3-(3,5-dimethylphenoxy)-4-oxo-chromen-7-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)occ(c2=O)Oc3cc(cc(c3)C)C
InChi [?]:
InChI=1/C20H18O5/c1-4-19(21)25-14-5-6-16-17(10-14)23-11-18(20(16)22)24-15-8-12(2)7-13(3)9-15/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,7,8,21,23,19,11,13,22,20,6,18,9,10,14,3,15,4,16,12,17,5/E:(2,3)(8,9)(12,13)/rA:25nCCCOOCCCCCCOCCCOOCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s9s14;d15;s14;s17;s18;d19;s20;d21;d18s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18O5
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.1052
Area:551.586
Solvation:-3.6844
Coulombic:-42.5244
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:338.354
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.4
LogP (Chemaxon):4.66

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