4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol

C27H32FO5P — CID 90747684

IUPAC4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
SMILESCCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(C)c1)OCC
InChIInChI=1S/C27H32FO5P/c1-5-32-34(30,33-6-2)18-31-25-13-19(3)26(20(4)14-25)17-22-9-12-27(29)23(16-22)15-21-7-10-24(28)11-8-21/h7-14,16,29H,5-6,15,17-18H2,1-4H3
InChIKeyTZGUFZXYKCBENY-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.93
Rot. Bonds11

About 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol

4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol (PubChem CID 90747684) has the molecular formula C27H32FO5P and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol.

Molecular Properties

Compound Name4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
PubChem CID90747684
Molecular FormulaC27H32FO5P
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
SMILESCCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(C)c1)OCC
InChIInChI=1S/C27H32FO5P/c1-5-32-34(30,33-6-2)18-31-25-13-19(3)26(20(4)14-25)17-22-9-12-27(29)23(16-22)15-21-7-10-24(28)11-8-21/h7-14,16,29H,5-6,15,17-18H2,1-4H3
InChIKeyTZGUFZXYKCBENY-UHFFFAOYSA-N
XLogP6.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.93
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 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol?
The IUPAC name of 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol (CID 90747684) is 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol.
What is the SMILES notation for 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol?
The canonical SMILES for 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol is CCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(C)c1)OCC.
What is the InChIKey of 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol?
The InChIKey is TZGUFZXYKCBENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FO5P/c1-5-32-34(30,33-6-2)18-31-25-13-19(3)26(20(4)14-25)17-22-9-12-27(29)23(16-22)15-21-7-10-24(28)11-8-21/h7-14,16,29H,5-6,15,17-18H2,1-4H3.
What are the key properties of 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol?
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol has a molecular weight of 486.52 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol is sourced from PubChem (CID 90747684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).