[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate

C31H24F7NO6 — CID 145448221

About [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate

[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate (PubChem CID 145448221) has the molecular formula C31H24F7NO6 and a molecular weight of 639.52 g/mol. Its IUPAC name is [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate
• PubChem CID: 145448221
• Molecular Formula: C31H24F7NO6
• Molecular Weight: 639.52 g/mol
• Exact Mass: 639.15
• IUPAC Name: [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate
• SMILES: C=CC(=O)c1ccc(-c2cc(OC(C)=O)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
• InChI: InChI=1S/C31H24F7NO6/c1-5-25(41)17-6-7-22(23-12-27(44-16(3)40)24(32)13-26(23)43-4)19(8-17)14-39-15(2)28(45-29(39)42)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h5-13,15,28H,1,14H2,2-4H3/t15-,28-/m0/s1
• InChIKey: AGIZTRWXXHMFAM-HBIPHATFSA-N
• XLogP: 7.91
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.52
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate?

The IUPAC name of [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate (CID 145448221) is [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate.

What is the SMILES notation for [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate?

The canonical SMILES for [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate is C=CC(=O)c1ccc(-c2cc(OC(C)=O)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.

What is the InChIKey of [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate?

The InChIKey is AGIZTRWXXHMFAM-HBIPHATFSA-N. The full InChI is InChI=1S/C31H24F7NO6/c1-5-25(41)17-6-7-22(23-12-27(44-16(3)40)24(32)13-26(23)43-4)19(8-17)14-39-15(2)28(45-29(39)42)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h5-13,15,28H,1,14H2,2-4H3/t15-,28-/m0/s1.

What are the key properties of [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate?

[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate has a molecular weight of 639.52 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-prop-2-enoylphenyl]-2-fluoro-4-methoxyphenyl] acetate is sourced from PubChem (CID 145448221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).