(4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one

C24H38F2NO6P — CID 101398190

IUPAC(4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC[C@H]1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C24H38F2NO6P/c1-5-8-9-10-11-12-22-21(17-24(25,26)34(29,31-6-2)32-7-3)27(23(28)33-22)18-19-13-15-20(30-4)16-14-19/h13-16,21-22H,5-12,17-18H2,1-4H3/t21-,22+/m0/s1
InChIKeyLPMNEZBWBJFCGM-FCHUYYIVSA-N
MW505.54 g/mol
LogP6.99
Rot. Bonds16

About (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one

(4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 101398190) has the molecular formula C24H38F2NO6P and a molecular weight of 505.54 g/mol. Its IUPAC name is (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID101398190
Molecular FormulaC24H38F2NO6P
Molecular Weight505.54 g/mol
Exact Mass505.24
IUPAC Name(4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCCCCCCC[C@H]1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C24H38F2NO6P/c1-5-8-9-10-11-12-22-21(17-24(25,26)34(29,31-6-2)32-7-3)27(23(28)33-22)18-19-13-15-20(30-4)16-14-19/h13-16,21-22H,5-12,17-18H2,1-4H3/t21-,22+/m0/s1
InChIKeyLPMNEZBWBJFCGM-FCHUYYIVSA-N
XLogP6.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 101398190) is (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one is CCCCCCC[C@H]1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1CC(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is LPMNEZBWBJFCGM-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H38F2NO6P/c1-5-8-9-10-11-12-22-21(17-24(25,26)34(29,31-6-2)32-7-3)27(23(28)33-22)18-19-13-15-20(30-4)16-14-19/h13-16,21-22H,5-12,17-18H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
(4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 505.54 g/mol, XLogP of 6.99, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 101398190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).