3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione

C22H16BrFN2O4 — CID 56679746

IUPAC3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
SMILESCC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc(F)cc2Br)C1=O
InChIInChI=1S/C22H16BrFN2O4/c1-22(14-7-10-17(11-8-14)29-16-5-3-2-4-6-16)20(27)26(21(28)30-22)25-19-12-9-15(24)13-18(19)23/h2-13,25H,1H3
InChIKeyNYWCQBNWNOBTKU-UHFFFAOYSA-N
MW471.28 g/mol
LogP5.60
Rot. Bonds5

About 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione

3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione (PubChem CID 56679746) has the molecular formula C22H16BrFN2O4 and a molecular weight of 471.28 g/mol. Its IUPAC name is 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
PubChem CID56679746
Molecular FormulaC22H16BrFN2O4
Molecular Weight471.28 g/mol
Exact Mass470.03
IUPAC Name3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
SMILESCC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc(F)cc2Br)C1=O
InChIInChI=1S/C22H16BrFN2O4/c1-22(14-7-10-17(11-8-14)29-16-5-3-2-4-6-16)20(27)26(21(28)30-22)25-19-12-9-15(24)13-18(19)23/h2-13,25H,1H3
InChIKeyNYWCQBNWNOBTKU-UHFFFAOYSA-N
XLogP5.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.28
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione (CID 56679746) is 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione is CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc(F)cc2Br)C1=O.
What is the InChIKey of 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione?
The InChIKey is NYWCQBNWNOBTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O4/c1-22(14-7-10-17(11-8-14)29-16-5-3-2-4-6-16)20(27)26(21(28)30-22)25-19-12-9-15(24)13-18(19)23/h2-13,25H,1H3.
What are the key properties of 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione?
3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione has a molecular weight of 471.28 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluoroanilino)-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 56679746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).