tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite

C30H44NO4P — CID 143349373

About tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite

tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite (PubChem CID 143349373) has the molecular formula C30H44NO4P and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite.

Molecular Properties

• Compound Name: tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
• PubChem CID: 143349373
• Molecular Formula: C30H44NO4P
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.30
• IUPAC Name: tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
• SMILES: CCOP(OCC1(CCc2ccc(CCCCc3ccc(C)cc3)cc2)COC(C)=N1)OC(C)(C)C
• InChI: InChI=1S/C30H44NO4P/c1-7-33-36(35-29(4,5)6)34-23-30(22-32-25(3)31-30)21-20-28-18-16-27(17-19-28)11-9-8-10-26-14-12-24(2)13-15-26/h12-19H,7-11,20-23H2,1-6H3
• InChIKey: XIQRMBMXCUPTRB-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite?

The IUPAC name of tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite (CID 143349373) is tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite.

What is the SMILES notation for tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite?

The canonical SMILES for tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite is CCOP(OCC1(CCc2ccc(CCCCc3ccc(C)cc3)cc2)COC(C)=N1)OC(C)(C)C.

What is the InChIKey of tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite?

The InChIKey is XIQRMBMXCUPTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44NO4P/c1-7-33-36(35-29(4,5)6)34-23-30(22-32-25(3)31-30)21-20-28-18-16-27(17-19-28)11-9-8-10-26-14-12-24(2)13-15-26/h12-19H,7-11,20-23H2,1-6H3.

What are the key properties of tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite?

tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite has a molecular weight of 513.66 g/mol, XLogP of 7.78, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite is sourced from PubChem (CID 143349373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).