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Chemical ID: 6891609
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
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Experimental Annotations
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Descriptor Annotations
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