5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid

C22H22ClF2NO4 — CID 22261834

IUPAC5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)C(F)(F)Cc1ccc(CC2C(c3cccc(Cl)c3)OC(=O)N2C(=O)O)cc1
InChIInChI=1S/C22H22ClF2NO4/c1-13(2)22(24,25)12-15-8-6-14(7-9-15)10-18-19(16-4-3-5-17(23)11-16)30-21(29)26(18)20(27)28/h3-9,11,13,18-19H,10,12H2,1-2H3,(H,27,28)
InChIKeyLULZIZMPXUZKCL-UHFFFAOYSA-N
MW437.87 g/mol
LogP5.96
Rot. Bonds6

About 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid

5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid (PubChem CID 22261834) has the molecular formula C22H22ClF2NO4 and a molecular weight of 437.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
PubChem CID22261834
Molecular FormulaC22H22ClF2NO4
Molecular Weight437.87 g/mol
Exact Mass437.12
IUPAC Name5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)C(F)(F)Cc1ccc(CC2C(c3cccc(Cl)c3)OC(=O)N2C(=O)O)cc1
InChIInChI=1S/C22H22ClF2NO4/c1-13(2)22(24,25)12-15-8-6-14(7-9-15)10-18-19(16-4-3-5-17(23)11-16)30-21(29)26(18)20(27)28/h3-9,11,13,18-19H,10,12H2,1-2H3,(H,27,28)
InChIKeyLULZIZMPXUZKCL-UHFFFAOYSA-N
XLogP5.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.87
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid with MolForge

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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[3'-chloro-4'-fluoro-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11592442
(4RS,5SR)-5-(3-chlorophenyl)-4-[4-(1,1-difluoro-2,2-dimethylpropyl)benzyl]-1,3-oxazolidin-2-one
CID 22261594
5-(4-Fluorophenyl)-2-oxo-4-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 22261626
5-(3-Chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 22261752
tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 22261756
5-(4-Chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 22261793
5-(4-Fluorophenyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 22261825
(4RS,5SR)-5-(3-chlorophenyl)-4-[4-(2,2,3,3,3-pentafluoropropyl)benzyl]-1,3-oxazolidin-2-one
CID 22261848
(4RS,5SR)-5-(4-fluorophenyl)-3-methyl-4-((4-(trifluoromethyl)phenyl)methyl)-1,3-oxazolidin-2-one
CID 22261850
5-(3-Chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 22262325
4-[[3-(1,2-Difluoro-2-methylpropyl)phenyl]methyl]-5-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 22262352
(4s,5r)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-chloro-6-fluorobenzyl)-4-methyl-1,3-oxazolidin-2-one
CID 59135125

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid (CID 22261834) is 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid is CC(C)C(F)(F)Cc1ccc(CC2C(c3cccc(Cl)c3)OC(=O)N2C(=O)O)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is LULZIZMPXUZKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2NO4/c1-13(2)22(24,25)12-15-8-6-14(7-9-15)10-18-19(16-4-3-5-17(23)11-16)30-21(29)26(18)20(27)28/h3-9,11,13,18-19H,10,12H2,1-2H3,(H,27,28).
What are the key properties of 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid?
5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 437.87 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 22261834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).