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Chemical ID: 4157681
Chemical ID:
4157681
Name [?]:
isopropyl 2-(4-oxo-3-phenyl-chromen-7-yl)oxypropanoate
SMILES [?]:
CC(C)OC(=O)C(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
InChi [?]:
InChI=1/C21H20O5/c1-13(2)25-21(23)14(3)26-16-9-10-17-19(11-16)24-12-18(20(17)22)15-7-5-4-6-8-15/h4-14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,8,24,23,25,22,26,11,12,15,17,2,7,21,10,13,18,14,19,5,20,6,16,4,9/E:(1,2)(5,6)(7,8)/rA:26cCCCOCOCCOCCCCCCOCCCOCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s13s18;d19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0897 |
Area: | 577.085 |
Solvation: | -4.33742 |
Coulombic: | -44.8653 |
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: | 4.56 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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