[4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate

C15H17ClFNO5 — CID 174310963

IUPAC[4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CC(=O)c1cc(OCC(N)=O)c(Cl)cc1F
InChIInChI=1S/C15H17ClFNO5/c1-8(19)23-15(2,3)6-12(20)9-4-13(22-7-14(18)21)10(16)5-11(9)17/h4-5H,6-7H2,1-3H3,(H2,18,21)
InChIKeyLUVUBOMKSULJLN-UHFFFAOYSA-N
MW345.75 g/mol
LogP2.26
Rot. Bonds7

About [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate

[4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate (PubChem CID 174310963) has the molecular formula C15H17ClFNO5 and a molecular weight of 345.75 g/mol. Its IUPAC name is [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate
PubChem CID174310963
Molecular FormulaC15H17ClFNO5
Molecular Weight345.75 g/mol
Exact Mass345.08
IUPAC Name[4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CC(=O)c1cc(OCC(N)=O)c(Cl)cc1F
InChIInChI=1S/C15H17ClFNO5/c1-8(19)23-15(2,3)6-12(20)9-4-13(22-7-14(18)21)10(16)5-11(9)17/h4-5H,6-7H2,1-3H3,(H2,18,21)
InChIKeyLUVUBOMKSULJLN-UHFFFAOYSA-N
XLogP2.26
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-carbamoyl-2-chloro-4-fluorophenoxy)acetic acid
CID 139634524
2-[2-chloro-5-(2-chloroacetyl)-4-fluorophenoxy]-N-methylacetamide
CID 22359307
3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 22359301
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
CID 103023430
2-(4-amino-2-chlorophenoxy)acetamide
CID 16790617
4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
2-amino-1-(5-chloro-2-fluoro-4-methoxyphenyl)ethanone
CID 84683219
2-(5-chloro-2-methylphenoxy)acetamide
CID 65439903
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanamide
CID 82090673
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
2-[4-chloro-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 17053993

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate?
The IUPAC name of [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate (CID 174310963) is [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate?
The canonical SMILES for [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate is CC(=O)OC(C)(C)CC(=O)c1cc(OCC(N)=O)c(Cl)cc1F.
What is the InChIKey of [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate?
The InChIKey is LUVUBOMKSULJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO5/c1-8(19)23-15(2,3)6-12(20)9-4-13(22-7-14(18)21)10(16)5-11(9)17/h4-5H,6-7H2,1-3H3,(H2,18,21).
What are the key properties of [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate?
[4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate has a molecular weight of 345.75 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-amino-2-oxoethoxy)-4-chloro-2-fluorophenyl]-2-methyl-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 174310963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).