[4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol

C26H37NO9P2 — CID 139552248

IUPAC[4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
SMILESCOP(=O)(CCc1cc(CCP(=O)(OC)OC)cc(-c2ccc(OCC3(CO)COC(C)=N3)cc2)c1)OC
InChIInChI=1S/C26H37NO9P2/c1-20-27-26(17-28,18-35-20)19-36-25-8-6-23(7-9-25)24-15-21(10-12-37(29,31-2)32-3)14-22(16-24)11-13-38(30,33-4)34-5/h6-9,14-16,28H,10-13,17-19H2,1-5H3
InChIKeyOLHDBCZKMCVERE-UHFFFAOYSA-N
MW569.53 g/mol
LogP4.97
Rot. Bonds15

About [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol

[4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol (PubChem CID 139552248) has the molecular formula C26H37NO9P2 and a molecular weight of 569.53 g/mol. Its IUPAC name is [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
PubChem CID139552248
Molecular FormulaC26H37NO9P2
Molecular Weight569.53 g/mol
Exact Mass569.19
IUPAC Name[4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
SMILESCOP(=O)(CCc1cc(CCP(=O)(OC)OC)cc(-c2ccc(OCC3(CO)COC(C)=N3)cc2)c1)OC
InChIInChI=1S/C26H37NO9P2/c1-20-27-26(17-28,18-35-20)19-36-25-8-6-23(7-9-25)24-15-21(10-12-37(29,31-2)32-3)14-22(16-24)11-13-38(30,33-4)34-5/h6-9,14-16,28H,10-13,17-19H2,1-5H3
InChIKeyOLHDBCZKMCVERE-UHFFFAOYSA-N
XLogP4.97
TPSA122.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol?
The IUPAC name of [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol (CID 139552248) is [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol is COP(=O)(CCc1cc(CCP(=O)(OC)OC)cc(-c2ccc(OCC3(CO)COC(C)=N3)cc2)c1)OC.
What is the InChIKey of [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol?
The InChIKey is OLHDBCZKMCVERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO9P2/c1-20-27-26(17-28,18-35-20)19-36-25-8-6-23(7-9-25)24-15-21(10-12-37(29,31-2)32-3)14-22(16-24)11-13-38(30,33-4)34-5/h6-9,14-16,28H,10-13,17-19H2,1-5H3.
What are the key properties of [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol?
[4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol has a molecular weight of 569.53 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenoxy]methyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 139552248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).