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

C27H31BrNO4P — CID 122214541

IUPAC2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C27H31BrNO4P/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)
InChIKeyMIZUJQODGYXZDG-UHFFFAOYSA-N
MW544.43 g/mol
LogP5.98
Rot. Bonds9

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

2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide (PubChem CID 122214541) has the molecular formula C27H31BrNO4P and a molecular weight of 544.43 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide.

Molecular Properties

Compound Name2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide
PubChem CID122214541
Molecular FormulaC27H31BrNO4P
Molecular Weight544.43 g/mol
Exact Mass543.12
IUPAC Name2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C27H31BrNO4P/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)
InChIKeyMIZUJQODGYXZDG-UHFFFAOYSA-N
XLogP5.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 55.98
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 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide?
The IUPAC name of 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide (CID 122214541) is 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide.
What is the SMILES notation for 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide?
The canonical SMILES for 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide?
The InChIKey is MIZUJQODGYXZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrNO4P/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 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide?
2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide has a molecular weight of 544.43 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-N-tert-butyl-4-phenylbutanamide is sourced from PubChem (CID 122214541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).