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

C25H35FNO4P — CID 71816510

IUPAC5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole
SMILESCCOP(=O)(OCC)C1(c2ccc(F)cc2)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C25H35FNO4P/c1-9-29-32(28,30-10-2)25(17-11-13-19(26)14-12-17)27-21-16-18(23(3,4)5)15-20(22(21)31-25)24(6,7)8/h11-16,27H,9-10H2,1-8H3
InChIKeyGVZOQTCAJQKKFF-UHFFFAOYSA-N
MW463.53 g/mol
LogP7.30
Rot. Bonds6

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

5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole (PubChem CID 71816510) has the molecular formula C25H35FNO4P and a molecular weight of 463.53 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole
PubChem CID71816510
Molecular FormulaC25H35FNO4P
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Name5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole
SMILESCCOP(=O)(OCC)C1(c2ccc(F)cc2)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C25H35FNO4P/c1-9-29-32(28,30-10-2)25(17-11-13-19(26)14-12-17)27-21-16-18(23(3,4)5)15-20(22(21)31-25)24(6,7)8/h11-16,27H,9-10H2,1-8H3
InChIKeyGVZOQTCAJQKKFF-UHFFFAOYSA-N
XLogP7.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 57.30
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-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole (CID 71816510) is 5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole is CCOP(=O)(OCC)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-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole?
The InChIKey is GVZOQTCAJQKKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FNO4P/c1-9-29-32(28,30-10-2)25(17-11-13-19(26)14-12-17)27-21-16-18(23(3,4)5)15-20(22(21)31-25)24(6,7)8/h11-16,27H,9-10H2,1-8H3.
What are the key properties of 5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole?
5,7-ditert-butyl-2-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole has a molecular weight of 463.53 g/mol, XLogP of 7.30, 6 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-diethoxyphosphoryl-2-(4-fluorophenyl)-3H-1,3-benzoxazole is sourced from PubChem (CID 71816510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).