5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one

C21H22ClF2NO2 — CID 22261752

IUPAC5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(C)C(F)(F)Cc1ccc(CC2NC(=O)OC2c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClF2NO2/c1-13(2)21(23,24)12-15-8-6-14(7-9-15)10-18-19(27-20(26)25-18)16-4-3-5-17(22)11-16/h3-9,11,13,18-19H,10,12H2,1-2H3,(H,25,26)
InChIKeyFBNQRGKNNLCFQM-UHFFFAOYSA-N
MW393.86 g/mol
LogP5.57
Rot. Bonds6

About 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one

5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 22261752) has the molecular formula C21H22ClF2NO2 and a molecular weight of 393.86 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID22261752
Molecular FormulaC21H22ClF2NO2
Molecular Weight393.86 g/mol
Exact Mass393.13
IUPAC Name5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(C)C(F)(F)Cc1ccc(CC2NC(=O)OC2c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClF2NO2/c1-13(2)21(23,24)12-15-8-6-14(7-9-15)10-18-19(27-20(26)25-18)16-4-3-5-17(22)11-16/h3-9,11,13,18-19H,10,12H2,1-2H3,(H,25,26)
InChIKeyFBNQRGKNNLCFQM-UHFFFAOYSA-N
XLogP5.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.86
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 22261752) is 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one is CC(C)C(F)(F)Cc1ccc(CC2NC(=O)OC2c2cccc(Cl)c2)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is FBNQRGKNNLCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NO2/c1-13(2)21(23,24)12-15-8-6-14(7-9-15)10-18-19(27-20(26)25-18)16-4-3-5-17(22)11-16/h3-9,11,13,18-19H,10,12H2,1-2H3,(H,25,26).
What are the key properties of 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one?
5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 393.86 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22261752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).