methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate

C21H27FNO5P — CID 21210966

IUPACmethyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2ccc(F)cc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H27FNO5P/c1-14(2)27-29(25,28-15(3)4)20(16-6-10-18(22)11-7-16)23-19-12-8-17(9-13-19)21(24)26-5/h6-15,20,23H,1-5H3
InChIKeyPCAMOTDVUNBBIB-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.77
Rot. Bonds9

About methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate

methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate (PubChem CID 21210966) has the molecular formula C21H27FNO5P and a molecular weight of 423.42 g/mol. Its IUPAC name is methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate
PubChem CID21210966
Molecular FormulaC21H27FNO5P
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Namemethyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2ccc(F)cc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H27FNO5P/c1-14(2)27-29(25,28-15(3)4)20(16-6-10-18(22)11-7-16)23-19-12-8-17(9-13-19)21(24)26-5/h6-15,20,23H,1-5H3
InChIKeyPCAMOTDVUNBBIB-UHFFFAOYSA-N
XLogP5.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate
CID 21210999
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 21210976
N-[di(propan-2-yloxy)phosphoryl-(4-propan-2-ylphenyl)methyl]aniline
CID 18859987
CID 170307924
CID 170307924
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
CID 90976006
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
methyl 4-[1-(5-fluoro-2-pyridinyl)ethylamino]benzoate
CID 83117275

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate?
The IUPAC name of methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate (CID 21210966) is methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate?
The canonical SMILES for methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate is COC(=O)c1ccc(NC(c2ccc(F)cc2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate?
The InChIKey is PCAMOTDVUNBBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FNO5P/c1-14(2)27-29(25,28-15(3)4)20(16-6-10-18(22)11-7-16)23-19-12-8-17(9-13-19)21(24)26-5/h6-15,20,23H,1-5H3.
What are the key properties of methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate?
methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate has a molecular weight of 423.42 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21210966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).