Chemical ID: 4157681

CC(C)OC(=O)C(C)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
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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