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Chemical ID: 4151266
Chemical ID:
4151266
Name [?]:
7-ethoxy-3-(4-tert-butylphenoxy)-chromen-4-one
SMILES [?]:
CCOc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C21H22O4/c1-5-23-16-10-11-17-18(12-16)24-13-19(20(17)22)25-15-8-6-14(7-9-15)21(2,3)4/h6-13H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,24,25,2,18,20,17,21,5,6,9,11,19,16,4,7,8,12,13,22,14,3,10,15/E:(2,3,4)(6,7)(8,9)/rA:25nCCOCCCCCCOCCCOOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s7s12;d13;s12;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.90267 |
Area: | 551.572 |
Solvation: | -3.88662 |
Coulombic: | -33.4589 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.397 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.64 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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