2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide

C23H30ClFNO5P — CID 57328745

IUPAC2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide
SMILESCCCCOP(=O)(OCCCC)C(NC(=O)COc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C23H30ClFNO5P/c1-3-5-14-30-32(28,31-15-6-4-2)23(18-10-8-7-9-11-18)26-22(27)17-29-21-13-12-19(25)16-20(21)24/h7-13,16,23H,3-6,14-15,17H2,1-2H3,(H,26,27)
InChIKeyVDJBPDYNZHPPNA-UHFFFAOYSA-N
MW485.92 g/mol
LogP6.50
Rot. Bonds14

About 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide

2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide (PubChem CID 57328745) has the molecular formula C23H30ClFNO5P and a molecular weight of 485.92 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide
PubChem CID57328745
Molecular FormulaC23H30ClFNO5P
Molecular Weight485.92 g/mol
Exact Mass485.15
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide
SMILESCCCCOP(=O)(OCCCC)C(NC(=O)COc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C23H30ClFNO5P/c1-3-5-14-30-32(28,31-15-6-4-2)23(18-10-8-7-9-11-18)26-22(27)17-29-21-13-12-19(25)16-20(21)24/h7-13,16,23H,3-6,14-15,17H2,1-2H3,(H,26,27)
InChIKeyVDJBPDYNZHPPNA-UHFFFAOYSA-N
XLogP6.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide (CID 57328745) is 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide is CCCCOP(=O)(OCCCC)C(NC(=O)COc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide?
The InChIKey is VDJBPDYNZHPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFNO5P/c1-3-5-14-30-32(28,31-15-6-4-2)23(18-10-8-7-9-11-18)26-22(27)17-29-21-13-12-19(25)16-20(21)24/h7-13,16,23H,3-6,14-15,17H2,1-2H3,(H,26,27).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide?
2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide has a molecular weight of 485.92 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide is sourced from PubChem (CID 57328745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).