5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole

C23H31FNO4P — CID 71816509

IUPAC5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole
SMILESCOP(=O)(OC)C1(c2ccc(F)cc2)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C23H31FNO4P/c1-21(2,3)16-13-18(22(4,5)6)20-19(14-16)25-23(29-20,30(26,27-7)28-8)15-9-11-17(24)12-10-15/h9-14,25H,1-8H3
InChIKeyLQNMWFILRWCFAD-UHFFFAOYSA-N
MW435.48 g/mol
LogP6.52
Rot. Bonds4

About 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole

5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole (PubChem CID 71816509) has the molecular formula C23H31FNO4P and a molecular weight of 435.48 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole
PubChem CID71816509
Molecular FormulaC23H31FNO4P
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Name5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole
SMILESCOP(=O)(OC)C1(c2ccc(F)cc2)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C23H31FNO4P/c1-21(2,3)16-13-18(22(4,5)6)20-19(14-16)25-23(29-20,30(26,27-7)28-8)15-9-11-17(24)12-10-15/h9-14,25H,1-8H3
InChIKeyLQNMWFILRWCFAD-UHFFFAOYSA-N
XLogP6.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole (CID 71816509) is 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole is COP(=O)(OC)C1(c2ccc(F)cc2)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole?
The InChIKey is LQNMWFILRWCFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FNO4P/c1-21(2,3)16-13-18(22(4,5)6)20-19(14-16)25-23(29-20,30(26,27-7)28-8)15-9-11-17(24)12-10-15/h9-14,25H,1-8H3.
What are the key properties of 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole?
5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole has a molecular weight of 435.48 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-dimethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole is sourced from PubChem (CID 71816509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).