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Chemical ID: 6879609
Chemical ID:
6879609
Name [?]:
[2-(4-methoxyphenyl)-6-methyl-4-oxo-chromen-3-yl] butanoate
SMILES [?]:
CCCC(=O)Oc1c(=O)c2cc(ccc2oc1c3ccc(cc3)OC)C
InChi [?]:
InChI=1/C21H20O5/c1-4-5-18(22)26-21-19(23)16-12-13(2)6-11-17(16)25-20(21)14-7-9-15(24-3)10-8-14/h6-12H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,25,2,3,13,19,23,20,22,14,11,12,18,21,10,15,4,8,17,7,5,9,24,16,6/E:(7,8)(9,10)/rA:26nCCCCOOCCOCCCCCCOCCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d7s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O5 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1775 |
Area: | 563.522 |
Solvation: | -3.91057 |
Coulombic: | -44.1001 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.92 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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