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Chemical ID: 6836133
Chemical ID:
6836133
Name [?]:
2-ethyl-3-(4-ethylphenoxy)-7-hydroxy-chromen-4-one
SMILES [?]:
CCc1ccc(cc1)Oc2c(oc3cc(ccc3c2=O)O)CC
InChi [?]:
InChI=1/C19H18O4/c1-3-12-5-8-14(9-6-12)22-19-16(4-2)23-17-11-13(20)7-10-15(17)18(19)21/h5-11,20H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,22,4,8,16,5,7,17,14,3,15,6,18,11,13,19,10,21,20,9,12/E:(5,6)(8,9)/rA:23nCCCCCCCCOCCOCCCCCCCOOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;d19;s15;s11;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18O4 |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00322 |
Area: | 494.342 |
Solvation: | -3.35534 |
Coulombic: | -41.9495 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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