ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate

C34H22F7NO6S — CID 23236984

IUPACethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate
SMILESCCOC(=O)C(F)(F)[C@H](OC(=S)Oc1c(F)c(F)c(F)c(F)c1F)[C@@H]1COC(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C34H22F7NO6S/c1-2-45-30(43)34(40,41)29(48-32(49)47-28-26(38)24(36)23(35)25(37)27(28)39)22-16-46-31(44)42(22)33(17-10-4-3-5-11-17)20-14-8-6-12-18(20)19-13-7-9-15-21(19)33/h3-15,22,29H,2,16H2,1H3/t22-,29+/m0/s1
InChIKeyYNOAWNBSDHYHOL-PZGXJGMVSA-N
MW705.60 g/mol
LogP7.42
Rot. Bonds8

About ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate

ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate (PubChem CID 23236984) has the molecular formula C34H22F7NO6S and a molecular weight of 705.60 g/mol. Its IUPAC name is ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate.

Molecular Properties

Compound Nameethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate
PubChem CID23236984
Molecular FormulaC34H22F7NO6S
Molecular Weight705.60 g/mol
Exact Mass705.11
IUPAC Nameethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate
SMILESCCOC(=O)C(F)(F)[C@H](OC(=S)Oc1c(F)c(F)c(F)c(F)c1F)[C@@H]1COC(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C34H22F7NO6S/c1-2-45-30(43)34(40,41)29(48-32(49)47-28-26(38)24(36)23(35)25(37)27(28)39)22-16-46-31(44)42(22)33(17-10-4-3-5-11-17)20-14-8-6-12-18(20)19-13-7-9-15-21(19)33/h3-15,22,29H,2,16H2,1H3/t22-,29+/m0/s1
InChIKeyYNOAWNBSDHYHOL-PZGXJGMVSA-N
XLogP7.42
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.60
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate?
The IUPAC name of ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate (CID 23236984) is ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate.
What is the SMILES notation for ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate?
The canonical SMILES for ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate is CCOC(=O)C(F)(F)[C@H](OC(=S)Oc1c(F)c(F)c(F)c(F)c1F)[C@@H]1COC(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate?
The InChIKey is YNOAWNBSDHYHOL-PZGXJGMVSA-N. The full InChI is InChI=1S/C34H22F7NO6S/c1-2-45-30(43)34(40,41)29(48-32(49)47-28-26(38)24(36)23(35)25(37)27(28)39)22-16-46-31(44)42(22)33(17-10-4-3-5-11-17)20-14-8-6-12-18(20)19-13-7-9-15-21(19)33/h3-15,22,29H,2,16H2,1H3/t22-,29+/m0/s1.
What are the key properties of ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate?
ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate has a molecular weight of 705.60 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2,2-difluoro-3-[(4S)-2-oxo-3-(9-phenylfluoren-9-yl)-1,3-oxazolidin-4-yl]-3-(2,3,4,5,6-pentafluorophenoxy)carbothioyloxypropanoate is sourced from PubChem (CID 23236984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).