3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

C15H11BrFNO4 — CID 57106445

IUPAC3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESC#CC(Br)Oc1ccc(N2C(=O)OC(=C(C)C)C2=O)c(F)c1
InChIInChI=1S/C15H11BrFNO4/c1-4-12(16)21-9-5-6-11(10(17)7-9)18-14(19)13(8(2)3)22-15(18)20/h1,5-7,12H,2-3H3
InChIKeyOHDFTDMZYUMBEC-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.34
Rot. Bonds3

About 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (PubChem CID 57106445) has the molecular formula C15H11BrFNO4 and a molecular weight of 368.16 g/mol. Its IUPAC name is 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
PubChem CID57106445
Molecular FormulaC15H11BrFNO4
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESC#CC(Br)Oc1ccc(N2C(=O)OC(=C(C)C)C2=O)c(F)c1
InChIInChI=1S/C15H11BrFNO4/c1-4-12(16)21-9-5-6-11(10(17)7-9)18-14(19)13(8(2)3)22-15(18)20/h1,5-7,12H,2-3H3
InChIKeyOHDFTDMZYUMBEC-UHFFFAOYSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (CID 57106445) is 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is C#CC(Br)Oc1ccc(N2C(=O)OC(=C(C)C)C2=O)c(F)c1.
What is the InChIKey of 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The InChIKey is OHDFTDMZYUMBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO4/c1-4-12(16)21-9-5-6-11(10(17)7-9)18-14(19)13(8(2)3)22-15(18)20/h1,5-7,12H,2-3H3.
What are the key properties of 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione has a molecular weight of 368.16 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 57106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).