2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid

C33H36F5NO5 — CID 123231657

About 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid

2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid (PubChem CID 123231657) has the molecular formula C33H36F5NO5 and a molecular weight of 621.64 g/mol. Its IUPAC name is 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid
• PubChem CID: 123231657
• Molecular Formula: C33H36F5NO5
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.25
• IUPAC Name: 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid
• SMILES: C=CC(F)(F)c1cc(C2OC(=O)N(Cc3cc(O)ccc3C=C(CC)C3CCC(CC(=O)O)CC3)C2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H36F5NO5/c1-4-21(22-8-6-20(7-9-22)12-29(41)42)13-23-10-11-28(40)16-25(23)18-39-19(3)30(44-31(39)43)24-14-26(32(34,35)5-2)17-27(15-24)33(36,37)38/h5,10-11,13-17,19-20,22,30,40H,2,4,6-9,12,18H2,1,3H3,(H,41,42)
• InChIKey: SMVIOHRWLLKIRL-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid (CID 123231657) is 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid is C=CC(F)(F)c1cc(C2OC(=O)N(Cc3cc(O)ccc3C=C(CC)C3CCC(CC(=O)O)CC3)C2C)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid?

The InChIKey is SMVIOHRWLLKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F5NO5/c1-4-21(22-8-6-20(7-9-22)12-29(41)42)13-23-10-11-28(40)16-25(23)18-39-19(3)30(44-31(39)43)24-14-26(32(34,35)5-2)17-27(15-24)33(36,37)38/h5,10-11,13-17,19-20,22,30,40H,2,4,6-9,12,18H2,1,3H3,(H,41,42).

What are the key properties of 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid?

2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid has a molecular weight of 621.64 g/mol, XLogP of 8.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-[[5-[3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-hydroxyphenyl]but-1-en-2-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 123231657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).