[(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate

C17H18BrFO5 — CID 44561810

IUPAC[(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1
InChIInChI=1S/C17H18BrFO5/c1-10(2)15(21)23-9-17(8-20)7-12(16(22)24-17)5-11-3-4-14(19)13(18)6-11/h3-6,10,20H,7-9H2,1-2H3/b12-5-
InChIKeyKDYRTIWDDHTJKT-XGICHPGQSA-N
MW401.23 g/mol
LogP2.85
Rot. Bonds5

About [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate

[(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 44561810) has the molecular formula C17H18BrFO5 and a molecular weight of 401.23 g/mol. Its IUPAC name is [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
PubChem CID44561810
Molecular FormulaC17H18BrFO5
Molecular Weight401.23 g/mol
Exact Mass400.03
IUPAC Name[(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1
InChIInChI=1S/C17H18BrFO5/c1-10(2)15(21)23-9-17(8-20)7-12(16(22)24-17)5-11-3-4-14(19)13(18)6-11/h3-6,10,20H,7-9H2,1-2H3/b12-5-
InChIKeyKDYRTIWDDHTJKT-XGICHPGQSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate (CID 44561810) is [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1.
What is the InChIKey of [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is KDYRTIWDDHTJKT-XGICHPGQSA-N. The full InChI is InChI=1S/C17H18BrFO5/c1-10(2)15(21)23-9-17(8-20)7-12(16(22)24-17)5-11-3-4-14(19)13(18)6-11/h3-6,10,20H,7-9H2,1-2H3/b12-5-.
What are the key properties of [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
[(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 401.23 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 44561810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).