1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene

C21H18ClF2O3P — CID 58849432

IUPAC1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
SMILESCOP(=O)(OC)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF2O3P/c1-26-28(25,27-2)21(15-3-9-18(22)10-4-15,16-5-11-19(23)12-6-16)17-7-13-20(24)14-8-17/h3-14H,1-2H3
InChIKeyNOBFJHSXQSKOPH-UHFFFAOYSA-N
MW422.80 g/mol
LogP6.40
Rot. Bonds6

About 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene

1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene (PubChem CID 58849432) has the molecular formula C21H18ClF2O3P and a molecular weight of 422.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
PubChem CID58849432
Molecular FormulaC21H18ClF2O3P
Molecular Weight422.80 g/mol
Exact Mass422.07
IUPAC Name1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
SMILESCOP(=O)(OC)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF2O3P/c1-26-28(25,27-2)21(15-3-9-18(22)10-4-15,16-5-11-19(23)12-6-16)17-7-13-20(24)14-8-17/h3-14H,1-2H3
InChIKeyNOBFJHSXQSKOPH-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.80
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene?
The IUPAC name of 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene (CID 58849432) is 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene is COP(=O)(OC)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene?
The InChIKey is NOBFJHSXQSKOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2O3P/c1-26-28(25,27-2)21(15-3-9-18(22)10-4-15,16-5-11-19(23)12-6-16)17-7-13-20(24)14-8-17/h3-14H,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene?
1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene has a molecular weight of 422.80 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 58849432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).