methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate

C10H8ClFO3 — CID 12886210

IUPACmethyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
SMILESCOC(=O)C(=O)C(F)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClFO3/c1-15-10(14)9(13)8(12)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyJQPSYEYEYUYVKB-UHFFFAOYSA-N
MW230.62 g/mol
LogP2.09
Rot. Bonds3

About methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate

methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate (PubChem CID 12886210) has the molecular formula C10H8ClFO3 and a molecular weight of 230.62 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
PubChem CID12886210
Molecular FormulaC10H8ClFO3
Molecular Weight230.62 g/mol
Exact Mass230.01
IUPAC Namemethyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
SMILESCOC(=O)C(=O)C(F)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClFO3/c1-15-10(14)9(13)8(12)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyJQPSYEYEYUYVKB-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.62
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-fluoroacetic acid
CID 12602113
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate
CID 115525605
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate
CID 54488923
methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101068971
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
CID 125474605
methyl (2E)-2-(4-chlorophenyl)-2-methoxyiminoacetate
CID 15416041
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate (CID 12886210) is methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate is COC(=O)C(=O)C(F)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate?
The InChIKey is JQPSYEYEYUYVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO3/c1-15-10(14)9(13)8(12)6-2-4-7(11)5-3-6/h2-5,8H,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate?
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate has a molecular weight of 230.62 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate is sourced from PubChem (CID 12886210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).