Chemical ID: 7976274

CC(C)[C@H](C(=O)O)Oc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)F
Chemical ID:
7976274
Name [?]:
2-[3-(4-fluorophenoxy)-4-oxo-chromen-7-yl]oxy-3-methyl-butanoic acid
SMILES [?]:
CC(C)[C@H](C(=O)O)Oc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)F
InChi [?]:
InChI=1/C20H17FO6/c1-11(2)19(20(23)24)27-14-7-8-15-16(9-14)25-10-17(18(15)22)26-13-5-3-12(21)4-6-13/h3-11,19H,1-2H3,(H,23,24)/t19-/m1/s1
InChi Info:
AuxInfo=1/1/N:1,3,23,25,22,26,10,11,14,16,2,24,21,9,12,13,17,18,4,5,27,19,6,7,15,20,8/E:(1,2)(3,4)(5,6)(23,24)/it:im/rA:27cCCCCCOOOCCCCCCOCCCOOCCCCCCF/rB:s1;s2;s2;s4;d5;s5;s4;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;s20;s21;d22;s23;d24;d21s25;s24;/rC:-1.5386,2.5689,-.6404;-1.7025,1.049,-.7028;-.3915,.4135,-1.1702;-2.0603,.5171,.6864;-3.3938,1.0766,1.1104;-3.4622,1.8218,2.059;-4.5055,.7472,.4341;-1.0569,.9162,1.6223;-.96,-.078,2.5415;-.2962,-1.2589,2.2141;-.1901,-2.2677,3.1282;-.7503,-2.1136,4.3972;-1.4219,-.9257,4.7365;-1.5165,.0923,3.7977;-1.9584,-.7875,5.9656;-1.8794,-1.7483,6.8956;-1.2591,-2.9249,6.6774;-.6574,-3.1775,5.4117;-.0876,-4.2302,5.178;-1.2089,-3.8656,7.6599;-1.9628,-3.3986,8.6898;-3.3264,-3.6528,8.7233;-4.0913,-3.1779,9.7709;-3.498,-2.4482,10.7871;-2.1374,-2.1933,10.7549;-1.3688,-2.6722,9.7117;-4.2474,-1.984,11.8109;

Chemical Details

Atom Count
Formula:C20H17FO6
All Atoms:44
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:8.16969
Area:557.87
Solvation:-5.77706
Coulombic:-63.2903
Bond Count [?]
All:46
Single:37
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:372.344
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.12
LogP (Chemaxon):4.44

Name Annotations

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Descriptor Annotations

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