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Chemical ID: 6650900
Chemical ID:
6650900
Name [?]:
4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxo-butanoic acid
SMILES [?]:
CC(CC(=O)c1ccc(cc1)c2ccc(cc2F)F)C(=O)O
InChi [?]:
InChI=1/C17H14F2O3/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19/h2-7,9-10H,8H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,10,7,11,14,13,3,16,2,9,6,15,12,17,4,20,19,18,5,21,22/E:(2,3)(4,5)(21,22)/rA:22cCCCCOCCCCCCCCCCCCFFCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;d12s16;s17;s15;s2;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14F2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.82261 |
Area: | 489.109 |
Solvation: | -4.40511 |
Coulombic: | -42.0188 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.288 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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