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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Related Compounds

CID 15942005
CID 15942005
CID 15941848
CID 15941848
CID 21868866
CID 21868866
CID 11998611
CID 11998611
CID 13720325
CID 13720325
CID 15617839
CID 15617839
CID 15942131
CID 15942131
CID 25149503
CID 25149503
CID 25149504
CID 25149504
CID 25150124
CID 25150124
CID 25150127
CID 25150127
CID 15942270
CID 15942270

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).