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Chemical ID: 5438087
Chemical ID:
5438087
Name [?]:
1-(4-cyclohexylphenyl)-2-[4-(4-fluorobenzoyl)phenoxy]-ethanone
SMILES [?]:
c1cc(ccc1C2CCCCC2)C(=O)COc3ccc(cc3)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C27H25FO3/c28-24-14-10-22(11-15-24)27(30)23-12-16-25(17-13-23)31-18-26(29)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-17,19H,1-5,18H2
InChi Info:
AuxInfo=1/0/N:10,9,11,8,12,1,5,2,4,26,30,19,21,27,29,18,22,15,7,6,3,25,20,28,17,13,23,31,14,24,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:31nCCCCCCCCCCCCCOCOCCCCCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s3;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25FO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.477 |
Area: | 660.415 |
Solvation: | -6.03338 |
Coulombic: | -30.5086 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.484 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.75 |
LogP (Chemaxon): | 6.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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