[1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium

C23H23NO4P+ — CID 135065004

IUPAC[1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
SMILESCOc1ccc(NC(=O)C(CCc2ccccc2)O[P+](=O)c2ccccc2)cc1
InChIInChI=1S/C23H22NO4P/c1-27-20-15-13-19(14-16-20)24-23(25)22(17-12-18-8-4-2-5-9-18)28-29(26)21-10-6-3-7-11-21/h2-11,13-16,22H,12,17H2,1H3/p+1
InChIKeyMBGJYGJPEXTMTA-UHFFFAOYSA-O
MW408.41 g/mol
LogP4.72
Rot. Bonds9

About [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium

[1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium (PubChem CID 135065004) has the molecular formula C23H23NO4P+ and a molecular weight of 408.41 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
PubChem CID135065004
Molecular FormulaC23H23NO4P+
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
SMILESCOc1ccc(NC(=O)C(CCc2ccccc2)O[P+](=O)c2ccccc2)cc1
InChIInChI=1S/C23H22NO4P/c1-27-20-15-13-19(14-16-20)24-23(25)22(17-12-18-8-4-2-5-9-18)28-29(26)21-10-6-3-7-11-21/h2-11,13-16,22H,12,17H2,1H3/p+1
InChIKeyMBGJYGJPEXTMTA-UHFFFAOYSA-O
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium?
The IUPAC name of [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium (CID 135065004) is [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium is COc1ccc(NC(=O)C(CCc2ccccc2)O[P+](=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium?
The InChIKey is MBGJYGJPEXTMTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22NO4P/c1-27-20-15-13-19(14-16-20)24-23(25)22(17-12-18-8-4-2-5-9-18)28-29(26)21-10-6-3-7-11-21/h2-11,13-16,22H,12,17H2,1H3/p+1.
What are the key properties of [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium?
[1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium has a molecular weight of 408.41 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium is sourced from PubChem (CID 135065004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).