3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one

C20H19BrFNO2 — CID 76713445

IUPAC3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC=CCC1(c2ccc(F)cc2)CN(C(C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C20H19BrFNO2/c1-3-12-20(16-6-10-18(22)11-7-16)13-23(19(24)25-20)14(2)15-4-8-17(21)9-5-15/h3-11,14H,1,12-13H2,2H3
InChIKeyXGFYUIFANMQLQU-UHFFFAOYSA-N
MW404.28 g/mol
LogP5.57
Rot. Bonds5

About 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one

3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one (PubChem CID 76713445) has the molecular formula C20H19BrFNO2 and a molecular weight of 404.28 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
PubChem CID76713445
Molecular FormulaC20H19BrFNO2
Molecular Weight404.28 g/mol
Exact Mass403.06
IUPAC Name3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC=CCC1(c2ccc(F)cc2)CN(C(C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C20H19BrFNO2/c1-3-12-20(16-6-10-18(22)11-7-16)13-23(19(24)25-20)14(2)15-4-8-17(21)9-5-15/h3-11,14H,1,12-13H2,2H3
InChIKeyXGFYUIFANMQLQU-UHFFFAOYSA-N
XLogP5.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one (CID 76713445) is 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one is C=CCC1(c2ccc(F)cc2)CN(C(C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one?
The InChIKey is XGFYUIFANMQLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO2/c1-3-12-20(16-6-10-18(22)11-7-16)13-23(19(24)25-20)14(2)15-4-8-17(21)9-5-15/h3-11,14H,1,12-13H2,2H3.
What are the key properties of 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one?
3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one has a molecular weight of 404.28 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 76713445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).