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

C36H31F10NO6 — CID 145448173

IUPACethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1cc(C#Cc2ccc(C(F)(F)F)cc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F
InChIInChI=1S/C36H31F10NO6/c1-4-51-31(48)7-5-6-12-52-30-16-22(29(50-3)18-28(30)37)9-8-21-10-11-25(34(38,39)40)15-24(21)19-47-20(2)32(53-33(47)49)23-13-26(35(41,42)43)17-27(14-23)36(44,45)46/h10-11,13-18,20,32H,4-7,12,19H2,1-3H3/t20-,32?/m0/s1
InChIKeyOWZOCQLAEROQRG-QIFAOCFZSA-N
MW763.62 g/mol
LogP9.48
Rot. Bonds11

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

ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate (PubChem CID 145448173) has the molecular formula C36H31F10NO6 and a molecular weight of 763.62 g/mol. Its IUPAC name is ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate
PubChem CID145448173
Molecular FormulaC36H31F10NO6
Molecular Weight763.62 g/mol
Exact Mass763.20
IUPAC Nameethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1cc(C#Cc2ccc(C(F)(F)F)cc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F
InChIInChI=1S/C36H31F10NO6/c1-4-51-31(48)7-5-6-12-52-30-16-22(29(50-3)18-28(30)37)9-8-21-10-11-25(34(38,39)40)15-24(21)19-47-20(2)32(53-33(47)49)23-13-26(35(41,42)43)17-27(14-23)36(44,45)46/h10-11,13-18,20,32H,4-7,12,19H2,1-3H3/t20-,32?/m0/s1
InChIKeyOWZOCQLAEROQRG-QIFAOCFZSA-N
XLogP9.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.62
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate?
The IUPAC name of ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate (CID 145448173) is ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate?
The canonical SMILES for ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate is CCOC(=O)CCCCOc1cc(C#Cc2ccc(C(F)(F)F)cc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F.
What is the InChIKey of ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate?
The InChIKey is OWZOCQLAEROQRG-QIFAOCFZSA-N. The full InChI is InChI=1S/C36H31F10NO6/c1-4-51-31(48)7-5-6-12-52-30-16-22(29(50-3)18-28(30)37)9-8-21-10-11-25(34(38,39)40)15-24(21)19-47-20(2)32(53-33(47)49)23-13-26(35(41,42)43)17-27(14-23)36(44,45)46/h10-11,13-18,20,32H,4-7,12,19H2,1-3H3/t20-,32?/m0/s1.
What are the key properties of ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate?
ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate has a molecular weight of 763.62 g/mol, XLogP of 9.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[2-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]ethynyl]-2-fluoro-4-methoxyphenoxy]pentanoate is sourced from PubChem (CID 145448173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).