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Chemical ID: 4473350
Chemical ID:
4473350
Name [?]:
1-(4-fluorophenyl)-2-(2-methoxy-9H-xanthen-9-yl)-butane-1,3-dione
SMILES [?]:
CC(=O)C(C1c2ccccc2Oc3c1cc(cc3)OC)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C24H19FO4/c1-14(26)22(24(27)15-7-9-16(25)10-8-15)23-18-5-3-4-6-20(18)29-21-12-11-17(28-2)13-19(21)23/h3-13,22-23H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,8,9,7,10,24,28,25,27,17,18,15,2,23,26,16,6,14,11,13,4,5,21,29,3,22,19,12/E:(7,8)(9,10)/rA:29cCCOCCCCCCCCOCCCCCCOCCOCCCCCCF/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s5s13;d14;s15;d16;d13s17;s16;s19;s4;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.30952 |
Area: | 551.467 |
Solvation: | -6.47715 |
Coulombic: | -32.8732 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.59 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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