[4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C19H16FNO5 — CID 7401131

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(Cn1c(=O)oc2ccccc21)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO5/c20-14-9-7-13(8-10-14)16(22)5-3-11-25-18(23)12-21-15-4-1-2-6-17(15)26-19(21)24/h1-2,4,6-10H,3,5,11-12H2
InChIKeyJNIPYFKNAGXMMJ-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.94
Rot. Bonds7

About [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7401131) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID7401131
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(Cn1c(=O)oc2ccccc21)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO5/c20-14-9-7-13(8-10-14)16(22)5-3-11-25-18(23)12-21-15-4-1-2-6-17(15)26-19(21)24/h1-2,4,6-10H,3,5,11-12H2
InChIKeyJNIPYFKNAGXMMJ-UHFFFAOYSA-N
XLogP2.94
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 24521349
[4-(4-fluorophenyl)-4-oxobutyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804513
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7432363
phenyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 3605071
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310936
[2-(4-fluorophenyl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587190
N-(4-fluorophenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822275
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400857
[2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 35423058
(3,4-dichlorophenyl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401044

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7401131) is [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is O=C(Cn1c(=O)oc2ccccc21)OCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is JNIPYFKNAGXMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5/c20-14-9-7-13(8-10-14)16(22)5-3-11-25-18(23)12-21-15-4-1-2-6-17(15)26-19(21)24/h1-2,4,6-10H,3,5,11-12H2.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 357.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7401131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).