(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

C17H14F2O3 — CID 78760383

IUPAC(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCc1ccccc1F
InChIInChI=1S/C17H14F2O3/c18-14-7-5-12(6-8-14)16(20)9-10-17(21)22-11-13-3-1-2-4-15(13)19/h1-8H,9-11H2
InChIKeyFULGZVVVEWWGQT-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.67
Rot. Bonds6

About (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 78760383) has the molecular formula C17H14F2O3 and a molecular weight of 304.29 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID78760383
Molecular FormulaC17H14F2O3
Molecular Weight304.29 g/mol
Exact Mass304.09
IUPAC Name(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCc1ccccc1F
InChIInChI=1S/C17H14F2O3/c18-14-7-5-12(6-8-14)16(20)9-10-17(21)22-11-13-3-1-2-4-15(13)19/h1-8H,9-11H2
InChIKeyFULGZVVVEWWGQT-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-[(2-fluorophenyl)methoxy]propan-1-one
CID 63935532
1-(4-fluorophenyl)-2-[(2-fluorophenyl)methoxy]ethanone
CID 63936750
(3-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760378
(2-fluorophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61316164
2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78830805
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432360
(2-fluorophenyl)methyl 2-[2-(aminomethyl)phenyl]acetate
CID 81317645
(5-phenyl-1,3-oxazol-2-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967630
(2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760384
(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 78760383) is (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(F)cc1)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is FULGZVVVEWWGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O3/c18-14-7-5-12(6-8-14)16(20)9-10-17(21)22-11-13-3-1-2-4-15(13)19/h1-8H,9-11H2.
What are the key properties of (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 304.29 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 78760383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).