ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate

C16H18BrFO4 — CID 18944055

IUPACethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)Cc1ccc(Br)cc1F)C(=O)C(C)C
InChIInChI=1S/C16H18BrFO4/c1-4-22-16(21)14(15(20)9(2)3)13(19)7-10-5-6-11(17)8-12(10)18/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyIINMAOJGSRBLSM-UHFFFAOYSA-N
MW373.22 g/mol
LogP3.10
Rot. Bonds7

About ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate

ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate (PubChem CID 18944055) has the molecular formula C16H18BrFO4 and a molecular weight of 373.22 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate
PubChem CID18944055
Molecular FormulaC16H18BrFO4
Molecular Weight373.22 g/mol
Exact Mass372.04
IUPAC Nameethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)Cc1ccc(Br)cc1F)C(=O)C(C)C
InChIInChI=1S/C16H18BrFO4/c1-4-22-16(21)14(15(20)9(2)3)13(19)7-10-5-6-11(17)8-12(10)18/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyIINMAOJGSRBLSM-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate (CID 18944055) is ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate is CCOC(=O)C(C(=O)Cc1ccc(Br)cc1F)C(=O)C(C)C.
What is the InChIKey of ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate?
The InChIKey is IINMAOJGSRBLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFO4/c1-4-22-16(21)14(15(20)9(2)3)13(19)7-10-5-6-11(17)8-12(10)18/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate?
ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate has a molecular weight of 373.22 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 18944055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).