ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate

C15H16BrFO4 — CID 106469689

IUPACethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Br)cc2F)COCCC1=O
InChIInChI=1S/C15H16BrFO4/c1-2-21-14(19)15(9-20-6-5-13(15)18)8-10-3-4-11(16)7-12(10)17/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyFMLLQVQJHMIEDQ-UHFFFAOYSA-N
MW359.19 g/mol
LogP2.67
Rot. Bonds4

About ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate

ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate (PubChem CID 106469689) has the molecular formula C15H16BrFO4 and a molecular weight of 359.19 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
PubChem CID106469689
Molecular FormulaC15H16BrFO4
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Nameethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Br)cc2F)COCCC1=O
InChIInChI=1S/C15H16BrFO4/c1-2-21-14(19)15(9-20-6-5-13(15)18)8-10-3-4-11(16)7-12(10)17/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyFMLLQVQJHMIEDQ-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 52.67
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 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate (CID 106469689) is ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate is CCOC(=O)C1(Cc2ccc(Br)cc2F)COCCC1=O.
What is the InChIKey of ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate?
The InChIKey is FMLLQVQJHMIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFO4/c1-2-21-14(19)15(9-20-6-5-13(15)18)8-10-3-4-11(16)7-12(10)17/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate?
ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate has a molecular weight of 359.19 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).