3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C12H9F2NO3 — CID 10515014

IUPAC3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc(F)c(F)c1)N1CCOC1=O
InChIInChI=1S/C12H9F2NO3/c13-9-3-1-8(7-10(9)14)2-4-11(16)15-5-6-18-12(15)17/h1-4,7H,5-6H2/b4-2+
InChIKeyNANWBHLEJJFKLI-DUXPYHPUSA-N
MW253.20 g/mol
LogP1.96
Rot. Bonds2

About 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 10515014) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID10515014
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc(F)c(F)c1)N1CCOC1=O
InChIInChI=1S/C12H9F2NO3/c13-9-3-1-8(7-10(9)14)2-4-11(16)15-5-6-18-12(15)17/h1-4,7H,5-6H2/b4-2+
InChIKeyNANWBHLEJJFKLI-DUXPYHPUSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 10515014) is 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1ccc(F)c(F)c1)N1CCOC1=O.
What is the InChIKey of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is NANWBHLEJJFKLI-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H9F2NO3/c13-9-3-1-8(7-10(9)14)2-4-11(16)15-5-6-18-12(15)17/h1-4,7H,5-6H2/b4-2+.
What are the key properties of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 253.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10515014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).