1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one

C31H37OP — CID 123479005

IUPAC1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one
SMILESCCc1cc(C)c(-c2ccccc2P2C(C)(C)CC(=O)CC2(C)C)c(Cc2ccccc2)c1
InChIInChI=1S/C31H37OP/c1-7-23-17-22(2)29(25(18-23)19-24-13-9-8-10-14-24)27-15-11-12-16-28(27)33-30(3,4)20-26(32)21-31(33,5)6/h8-18H,7,19-21H2,1-6H3
InChIKeyFDCJXRTVIXNBPF-UHFFFAOYSA-N
MW456.61 g/mol
LogP7.84
Rot. Bonds5

About 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one

1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one (PubChem CID 123479005) has the molecular formula C31H37OP and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one.

Molecular Properties

Compound Name1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one
PubChem CID123479005
Molecular FormulaC31H37OP
Molecular Weight456.61 g/mol
Exact Mass456.26
IUPAC Name1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one
SMILESCCc1cc(C)c(-c2ccccc2P2C(C)(C)CC(=O)CC2(C)C)c(Cc2ccccc2)c1
InChIInChI=1S/C31H37OP/c1-7-23-17-22(2)29(25(18-23)19-24-13-9-8-10-14-24)27-15-11-12-16-28(27)33-30(3,4)20-26(32)21-31(33,5)6/h8-18H,7,19-21H2,1-6H3
InChIKeyFDCJXRTVIXNBPF-UHFFFAOYSA-N
XLogP7.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,6,6-tetramethyl-1-[2-(2,2,6,6-tetramethyl-4-oxophosphinan-1-yl)phenyl]phosphinan-4-one
CID 171050822
2,4-diethyl-1-(2-methylphenyl)benzene
CID 142070386
1-benzyl-2,4-diethylbenzene
CID 139691839
1-benzyl-2-(2-ethylphenyl)benzene
CID 20510866
2-ethyl-4-methyl-9H-fluorene
CID 150403501
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
1,3-diethylanthracene-9,10-dione
CID 22321054
1,3,5-triethyl-2-[2-iodo-3-(2,4,6-triethylphenyl)phenyl]benzene
CID 163342457
2,4-dibenzyl-6-ethylaniline
CID 175391866
(6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one
CID 90047952
5-benzyl-4-(5-ethyl-2,4-dimethylphenyl)-7-methyl-2,3-dihydro-1-benzofuran
CID 70999488
1-[2-(3,5-dimethoxyphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one;1-[4,5-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,2,6,6-tetramethylphosphinan-4-one
CID 158328556

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one?
The IUPAC name of 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one (CID 123479005) is 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one.
What is the SMILES notation for 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one?
The canonical SMILES for 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one is CCc1cc(C)c(-c2ccccc2P2C(C)(C)CC(=O)CC2(C)C)c(Cc2ccccc2)c1.
What is the InChIKey of 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one?
The InChIKey is FDCJXRTVIXNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37OP/c1-7-23-17-22(2)29(25(18-23)19-24-13-9-8-10-14-24)27-15-11-12-16-28(27)33-30(3,4)20-26(32)21-31(33,5)6/h8-18H,7,19-21H2,1-6H3.
What are the key properties of 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one?
1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one has a molecular weight of 456.61 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-benzyl-4-ethyl-6-methylphenyl)phenyl]-2,2,6,6-tetramethylphosphinan-4-one is sourced from PubChem (CID 123479005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).