(E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide

C31H30NO2P — CID 102436121

IUPAC(E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide
SMILESC/C=C/C(=O)N(Cc1ccccc1)c1c(C)cc(C)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30NO2P/c1-4-14-30(33)32(23-26-15-8-5-9-16-26)31-25(3)21-24(2)22-29(31)35(34,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h4-22H,23H2,1-3H3/b14-4+
InChIKeyXSIQTPZFWDFLNS-LNKIKWGQSA-N
MW479.56 g/mol
LogP6.05
Rot. Bonds7

About (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide

(E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide (PubChem CID 102436121) has the molecular formula C31H30NO2P and a molecular weight of 479.56 g/mol. Its IUPAC name is (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide
PubChem CID102436121
Molecular FormulaC31H30NO2P
Molecular Weight479.56 g/mol
Exact Mass479.20
IUPAC Name(E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide
SMILESC/C=C/C(=O)N(Cc1ccccc1)c1c(C)cc(C)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30NO2P/c1-4-14-30(33)32(23-26-15-8-5-9-16-26)31-25(3)21-24(2)22-29(31)35(34,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h4-22H,23H2,1-3H3/b14-4+
InChIKeyXSIQTPZFWDFLNS-LNKIKWGQSA-N
XLogP6.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide?
The IUPAC name of (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide (CID 102436121) is (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide is C/C=C/C(=O)N(Cc1ccccc1)c1c(C)cc(C)cc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide?
The InChIKey is XSIQTPZFWDFLNS-LNKIKWGQSA-N. The full InChI is InChI=1S/C31H30NO2P/c1-4-14-30(33)32(23-26-15-8-5-9-16-26)31-25(3)21-24(2)22-29(31)35(34,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h4-22H,23H2,1-3H3/b14-4+.
What are the key properties of (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide?
(E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide has a molecular weight of 479.56 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-(2-diphenylphosphoryl-4,6-dimethylphenyl)but-2-enamide is sourced from PubChem (CID 102436121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).