ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate

C32H29F8NO6 — CID 145448192

IUPACethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3ccc(F)c(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F
InChIInChI=1S/C32H29F8NO6/c1-4-45-28(42)6-5-11-46-27-14-22(26(44-3)15-25(27)34)21-9-8-20(31(35,36)37)12-19(21)16-41-17(2)29(47-30(41)43)18-7-10-24(33)23(13-18)32(38,39)40/h7-10,12-15,17,29H,4-6,11,16H2,1-3H3/t17-,29-/m0/s1
InChIKeyCBFMNSTVAOAHFO-ADKRDUOOSA-N
MW675.57 g/mol
LogP8.48
Rot. Bonds11

About ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate

ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate (PubChem CID 145448192) has the molecular formula C32H29F8NO6 and a molecular weight of 675.57 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate
PubChem CID145448192
Molecular FormulaC32H29F8NO6
Molecular Weight675.57 g/mol
Exact Mass675.19
IUPAC Nameethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3ccc(F)c(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F
InChIInChI=1S/C32H29F8NO6/c1-4-45-28(42)6-5-11-46-27-14-22(26(44-3)15-25(27)34)21-9-8-20(31(35,36)37)12-19(21)16-41-17(2)29(47-30(41)43)18-7-10-24(33)23(13-18)32(38,39)40/h7-10,12-15,17,29H,4-6,11,16H2,1-3H3/t17-,29-/m0/s1
InChIKeyCBFMNSTVAOAHFO-ADKRDUOOSA-N
XLogP8.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.57
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate?
The IUPAC name of ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate (CID 145448192) is ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate is CCOC(=O)CCCOc1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3ccc(F)c(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F.
What is the InChIKey of ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate?
The InChIKey is CBFMNSTVAOAHFO-ADKRDUOOSA-N. The full InChI is InChI=1S/C32H29F8NO6/c1-4-45-28(42)6-5-11-46-27-14-22(26(44-3)15-25(27)34)21-9-8-20(31(35,36)37)12-19(21)16-41-17(2)29(47-30(41)43)18-7-10-24(33)23(13-18)32(38,39)40/h7-10,12-15,17,29H,4-6,11,16H2,1-3H3/t17-,29-/m0/s1.
What are the key properties of ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate?
ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate has a molecular weight of 675.57 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-5-[2-[[(4S,5R)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenoxy]butanoate is sourced from PubChem (CID 145448192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).