butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate

C25H42NO5P — CID 67054586

IUPACbutan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
SMILESCCCCCCCCc1ccc(CCC2(COP(=O)(O)OC(C)CC)COC(C)=N2)cc1
InChIInChI=1S/C25H42NO5P/c1-5-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25(19-29-22(4)26-25)20-30-32(27,28)31-21(3)6-2/h13-16,21H,5-12,17-20H2,1-4H3,(H,27,28)
InChIKeyDMMMAYHNPWZHAR-UHFFFAOYSA-N
MW467.59 g/mol
LogP6.64
Rot. Bonds16

About butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate

butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate (PubChem CID 67054586) has the molecular formula C25H42NO5P and a molecular weight of 467.59 g/mol. Its IUPAC name is butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namebutan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
PubChem CID67054586
Molecular FormulaC25H42NO5P
Molecular Weight467.59 g/mol
Exact Mass467.28
IUPAC Namebutan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
SMILESCCCCCCCCc1ccc(CCC2(COP(=O)(O)OC(C)CC)COC(C)=N2)cc1
InChIInChI=1S/C25H42NO5P/c1-5-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25(19-29-22(4)26-25)20-30-32(27,28)31-21(3)6-2/h13-16,21H,5-12,17-20H2,1-4H3,(H,27,28)
InChIKeyDMMMAYHNPWZHAR-UHFFFAOYSA-N
XLogP6.64
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate?
The IUPAC name of butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate (CID 67054586) is butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate.
What is the SMILES notation for butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate?
The canonical SMILES for butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate is CCCCCCCCc1ccc(CCC2(COP(=O)(O)OC(C)CC)COC(C)=N2)cc1.
What is the InChIKey of butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate?
The InChIKey is DMMMAYHNPWZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42NO5P/c1-5-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25(19-29-22(4)26-25)20-30-32(27,28)31-21(3)6-2/h13-16,21H,5-12,17-20H2,1-4H3,(H,27,28).
What are the key properties of butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate?
butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate has a molecular weight of 467.59 g/mol, XLogP of 6.64, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate is sourced from PubChem (CID 67054586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).