(2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane

C23H24FO3P — CID 54491612

IUPAC(2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane
SMILESCc1cc(Oc2ccccc2)cc(C(C)(C)C)c1OP(F)Oc1ccccc1
InChIInChI=1S/C23H24FO3P/c1-17-15-20(25-18-11-7-5-8-12-18)16-21(23(2,3)4)22(17)27-28(24)26-19-13-9-6-10-14-19/h5-16H,1-4H3
InChIKeyXWCSOCDSCMPCDI-UHFFFAOYSA-N
MW398.41 g/mol
LogP7.74
Rot. Bonds6

About (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane

(2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane (PubChem CID 54491612) has the molecular formula C23H24FO3P and a molecular weight of 398.41 g/mol. Its IUPAC name is (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane.

Molecular Properties

Compound Name(2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane
PubChem CID54491612
Molecular FormulaC23H24FO3P
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane
SMILESCc1cc(Oc2ccccc2)cc(C(C)(C)C)c1OP(F)Oc1ccccc1
InChIInChI=1S/C23H24FO3P/c1-17-15-20(25-18-11-7-5-8-12-18)16-21(23(2,3)4)22(17)27-28(24)26-19-13-9-6-10-14-19/h5-16H,1-4H3
InChIKeyXWCSOCDSCMPCDI-UHFFFAOYSA-N
XLogP7.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane?
The IUPAC name of (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane (CID 54491612) is (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane.
What is the SMILES notation for (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane?
The canonical SMILES for (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane is Cc1cc(Oc2ccccc2)cc(C(C)(C)C)c1OP(F)Oc1ccccc1.
What is the InChIKey of (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane?
The InChIKey is XWCSOCDSCMPCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FO3P/c1-17-15-20(25-18-11-7-5-8-12-18)16-21(23(2,3)4)22(17)27-28(24)26-19-13-9-6-10-14-19/h5-16H,1-4H3.
What are the key properties of (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane?
(2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane has a molecular weight of 398.41 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-6-methyl-4-phenoxyphenoxy)-fluoro-phenoxyphosphane is sourced from PubChem (CID 54491612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).