1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide

C20H23OP — CID 23280037

IUPAC1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide
SMILESCC1=C(c2ccccc2)P(=O)(Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C20H23OP/c1-16-14-20(2,3)22(21,15-17-10-6-4-7-11-17)19(16)18-12-8-5-9-13-18/h4-13H,14-15H2,1-3H3
InChIKeyNPFPKRKHFMUCQR-UHFFFAOYSA-N
MW310.38 g/mol
LogP6.16
Rot. Bonds3

About 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide

1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide (PubChem CID 23280037) has the molecular formula C20H23OP and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide
PubChem CID23280037
Molecular FormulaC20H23OP
Molecular Weight310.38 g/mol
Exact Mass310.15
IUPAC Name1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide
SMILESCC1=C(c2ccccc2)P(=O)(Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C20H23OP/c1-16-14-20(2,3)22(21,15-17-10-6-4-7-11-17)19(16)18-12-8-5-9-13-18/h4-13H,14-15H2,1-3H3
InChIKeyNPFPKRKHFMUCQR-UHFFFAOYSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.38
LogP ≤ 56.16
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-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile
CID 12967418
(1R,2S)-1-benzyl-1-oxo-2,5-diphenyl-2,3-dihydro-1λ5-phosphol-4-ol
CID 98531958
[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium
CID 11862873
1-benzyl-4-methyl-2,3-dihydro-1λ5-phosphole 1-oxide
CID 19744907
1,1'-biphenyl;cycloheptane
CID 174877368
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 10802297
benzene;1,1'-biphenyl;ethane
CID 158550617
benzene;tris(1,1'-biphenyl)
CID 162155747
(4R)-4-benzyl-3,4-dimethyl-5-phenylpyrazole
CID 94037143
(2-ethyl-4,4-dimethylcyclohexen-1-yl)benzene
CID 59224827

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide?
The IUPAC name of 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide (CID 23280037) is 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide.
What is the SMILES notation for 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide?
The canonical SMILES for 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide is CC1=C(c2ccccc2)P(=O)(Cc2ccccc2)C(C)(C)C1.
What is the InChIKey of 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide?
The InChIKey is NPFPKRKHFMUCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23OP/c1-16-14-20(2,3)22(21,15-17-10-6-4-7-11-17)19(16)18-12-8-5-9-13-18/h4-13H,14-15H2,1-3H3.
What are the key properties of 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide?
1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide has a molecular weight of 310.38 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide is sourced from PubChem (CID 23280037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).