N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide

C32H32NOP — CID 177475103

IUPACN-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide
SMILESCC(C)=CC(=O)N(c1c(C)cccc1P(c1ccccc1)c1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C32H32NOP/c1-24(2)23-31(34)33(26(4)27-16-8-5-9-17-27)32-25(3)15-14-22-30(32)35(28-18-10-6-11-19-28)29-20-12-7-13-21-29/h5-23,26H,1-4H3/t26-/m0/s1
InChIKeyJCPDKLUMOXPDPM-SANMLTNESA-N
MW477.59 g/mol
LogP6.81
Rot. Bonds7

About N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide

N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide (PubChem CID 177475103) has the molecular formula C32H32NOP and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide.

Molecular Properties

Compound NameN-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide
PubChem CID177475103
Molecular FormulaC32H32NOP
Molecular Weight477.59 g/mol
Exact Mass477.22
IUPAC NameN-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide
SMILESCC(C)=CC(=O)N(c1c(C)cccc1P(c1ccccc1)c1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C32H32NOP/c1-24(2)23-31(34)33(26(4)27-16-8-5-9-17-27)32-25(3)15-14-22-30(32)35(28-18-10-6-11-19-28)29-20-12-7-13-21-29/h5-23,26H,1-4H3/t26-/m0/s1
InChIKeyJCPDKLUMOXPDPM-SANMLTNESA-N
XLogP6.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide?
The IUPAC name of N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide (CID 177475103) is N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide.
What is the SMILES notation for N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide?
The canonical SMILES for N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide is CC(C)=CC(=O)N(c1c(C)cccc1P(c1ccccc1)c1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide?
The InChIKey is JCPDKLUMOXPDPM-SANMLTNESA-N. The full InChI is InChI=1S/C32H32NOP/c1-24(2)23-31(34)33(26(4)27-16-8-5-9-17-27)32-25(3)15-14-22-30(32)35(28-18-10-6-11-19-28)29-20-12-7-13-21-29/h5-23,26H,1-4H3/t26-/m0/s1.
What are the key properties of N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide?
N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide has a molecular weight of 477.59 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diphenylphosphanyl-6-methylphenyl)-3-methyl-N-[(1S)-1-phenylethyl]but-2-enamide is sourced from PubChem (CID 177475103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).