2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone

C22H20FO4P — CID 175041045

IUPAC2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone
SMILESCc1ccc(OP(=O)(CC(=O)c2ccc(F)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H20FO4P/c1-16-3-11-20(12-4-16)26-28(25,27-21-13-5-17(2)6-14-21)15-22(24)18-7-9-19(23)10-8-18/h3-14H,15H2,1-2H3
InChIKeyNBSKSXKORADVDD-UHFFFAOYSA-N
MW398.37 g/mol
LogP5.98
Rot. Bonds7

About 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone

2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone (PubChem CID 175041045) has the molecular formula C22H20FO4P and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone
PubChem CID175041045
Molecular FormulaC22H20FO4P
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone
SMILESCc1ccc(OP(=O)(CC(=O)c2ccc(F)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H20FO4P/c1-16-3-11-20(12-4-16)26-28(25,27-21-13-5-17(2)6-14-21)15-22(24)18-7-9-19(23)10-8-18/h3-14H,15H2,1-2H3
InChIKeyNBSKSXKORADVDD-UHFFFAOYSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dimethoxyphosphoryl-1-(4-fluorophenyl)ethanone
CID 11149268
2-(4-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 14970240
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one
CID 175548493
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
bis(4-ethylphenoxy)phosphoryl-(4-methylphenyl)methanone
CID 87156122
N-(4-fluorophenyl)-4-(4-methylphenoxy)benzamide
CID 16651045
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate
CID 172679442
3-[(4-fluorophenyl)methyl-methylamino]-1-(4-methylphenyl)propan-1-one
CID 62612670
2-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)ethanone
CID 62671843

Frequently Asked Questions

What is the IUPAC name of 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone (CID 175041045) is 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone is Cc1ccc(OP(=O)(CC(=O)c2ccc(F)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone?
The InChIKey is NBSKSXKORADVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FO4P/c1-16-3-11-20(12-4-16)26-28(25,27-21-13-5-17(2)6-14-21)15-22(24)18-7-9-19(23)10-8-18/h3-14H,15H2,1-2H3.
What are the key properties of 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone?
2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone has a molecular weight of 398.37 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 175041045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).