diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate

C25H44NO5P — CID 143009519

IUPACdiethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate
SMILESCCCCCCCCc1ccc(CC[C@]2(COP(=O)(OCC)OCC)COC(C)N2)cc1
InChIInChI=1S/C25H44NO5P/c1-5-8-9-10-11-12-13-23-14-16-24(17-15-23)18-19-25(20-28-22(4)26-25)21-31-32(27,29-6-2)30-7-3/h14-17,22,26H,5-13,18-21H2,1-4H3/t22?,25-/m1/s1
InChIKeyMGYUDSGLZICVBL-NRWPOFLRSA-N
MW469.60 g/mol
LogP6.42
Rot. Bonds17

About diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate

diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate (PubChem CID 143009519) has the molecular formula C25H44NO5P and a molecular weight of 469.60 g/mol. Its IUPAC name is diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate.

Molecular Properties

Compound Namediethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate
PubChem CID143009519
Molecular FormulaC25H44NO5P
Molecular Weight469.60 g/mol
Exact Mass469.30
IUPAC Namediethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate
SMILESCCCCCCCCc1ccc(CC[C@]2(COP(=O)(OCC)OCC)COC(C)N2)cc1
InChIInChI=1S/C25H44NO5P/c1-5-8-9-10-11-12-13-23-14-16-24(17-15-23)18-19-25(20-28-22(4)26-25)21-31-32(27,29-6-2)30-7-3/h14-17,22,26H,5-13,18-21H2,1-4H3/t22?,25-/m1/s1
InChIKeyMGYUDSGLZICVBL-NRWPOFLRSA-N
XLogP6.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.42
H-Bond Donors ≤ 51
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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Related Compounds

3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
tris(4-hexadecylphenyl) phosphate
CID 139663142
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
ethyl (4-nonylcyclohexa-1,3-dien-1-yl) (4-nonylphenyl) phosphate
CID 58757831
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-butyl-4-nonylbenzene
CID 59545302
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
(4-nonylphenyl)phosphane;phosphane
CID 174846018
(4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one
CID 11156566
diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene
CID 174791343

Frequently Asked Questions

What is the IUPAC name of diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate?
The IUPAC name of diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate (CID 143009519) is diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate.
What is the SMILES notation for diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate?
The canonical SMILES for diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate is CCCCCCCCc1ccc(CC[C@]2(COP(=O)(OCC)OCC)COC(C)N2)cc1.
What is the InChIKey of diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate?
The InChIKey is MGYUDSGLZICVBL-NRWPOFLRSA-N. The full InChI is InChI=1S/C25H44NO5P/c1-5-8-9-10-11-12-13-23-14-16-24(17-15-23)18-19-25(20-28-22(4)26-25)21-31-32(27,29-6-2)30-7-3/h14-17,22,26H,5-13,18-21H2,1-4H3/t22?,25-/m1/s1.
What are the key properties of diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate?
diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate has a molecular weight of 469.60 g/mol, XLogP of 6.42, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate is sourced from PubChem (CID 143009519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).