N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide

C27H31ClNO4P — CID 122214539

IUPACN-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClNO4P/c1-27(2,3)29-25(30)24(19-14-20-10-6-4-7-11-20)33-34(32,23-12-8-5-9-13-23)26(31)21-15-17-22(28)18-16-21/h4-13,15-18,24,26,31H,14,19H2,1-3H3,(H,29,30)
InChIKeyHVIBVGZWCYIAKD-UHFFFAOYSA-N
MW499.98 g/mol
LogP5.87
Rot. Bonds9

About N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide

N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 122214539) has the molecular formula C27H31ClNO4P and a molecular weight of 499.98 g/mol. Its IUPAC name is N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide
PubChem CID122214539
Molecular FormulaC27H31ClNO4P
Molecular Weight499.98 g/mol
Exact Mass499.17
IUPAC NameN-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClNO4P/c1-27(2,3)29-25(30)24(19-14-20-10-6-4-7-11-20)33-34(32,23-12-8-5-9-13-23)26(31)21-15-17-22(28)18-16-21/h4-13,15-18,24,26,31H,14,19H2,1-3H3,(H,29,30)
InChIKeyHVIBVGZWCYIAKD-UHFFFAOYSA-N
XLogP5.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 55.87
H-Bond Donors ≤ 52
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 N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide (CID 122214539) is N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The InChIKey is HVIBVGZWCYIAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClNO4P/c1-27(2,3)29-25(30)24(19-14-20-10-6-4-7-11-20)33-34(32,23-12-8-5-9-13-23)26(31)21-15-17-22(28)18-16-21/h4-13,15-18,24,26,31H,14,19H2,1-3H3,(H,29,30).
What are the key properties of N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 499.98 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[(4-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 122214539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).