[2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane

C28H28NO2P — CID 71531095

IUPAC[2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane
SMILESCOC(OC)c1cc(C)ccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28NO2P/c1-22-19-20-27(26(21-22)28(30-2)31-3)29-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-21,28H,1-3H3
InChIKeyZFDIMEOOPQHERQ-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.10
Rot. Bonds7

About [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane

[2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane (PubChem CID 71531095) has the molecular formula C28H28NO2P and a molecular weight of 441.51 g/mol. Its IUPAC name is [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name[2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane
PubChem CID71531095
Molecular FormulaC28H28NO2P
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name[2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane
SMILESCOC(OC)c1cc(C)ccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28NO2P/c1-22-19-20-27(26(21-22)28(30-2)31-3)29-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-21,28H,1-3H3
InChIKeyZFDIMEOOPQHERQ-UHFFFAOYSA-N
XLogP6.10
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-azido-2-(dimethoxymethyl)-4-methylbenzene
CID 71531091
1-[5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-N-[[5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methyl]methanamine
CID 10417758
O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate
CID 101236467
2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
CID 152615492
2-[(triphenyl-λ5-phosphanylidene)amino]benzonitrile
CID 4918351
1-(2-methoxy-5-methylphenyl)-2-(2-methoxyphenoxy)ethanamine
CID 16785142
2-methoxy-1-(2-methoxy-5-methylphenyl)-2-phenylethanamine
CID 116772779
4-methyl-N-(triphenyl-λ5-phosphanylidene)benzamide
CID 13438783
1-benzyl-4-methyl-2-propan-2-ylbenzene
CID 59400391
1,5-bis[(triphenyl-λ5-phosphanylidene)amino]anthracene-9,10-dione
CID 15579044
4-methyl-1-phenoxy-2-propan-2-ylbenzene
CID 54452186
1-(2,4-dimethylphenyl)-2-methoxy-2-phenylethanol
CID 116756761

Frequently Asked Questions

What is the IUPAC name of [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane?
The IUPAC name of [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane (CID 71531095) is [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane.
What is the SMILES notation for [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane?
The canonical SMILES for [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane is COC(OC)c1cc(C)ccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane?
The InChIKey is ZFDIMEOOPQHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO2P/c1-22-19-20-27(26(21-22)28(30-2)31-3)29-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-21,28H,1-3H3.
What are the key properties of [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane?
[2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane has a molecular weight of 441.51 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane is sourced from PubChem (CID 71531095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).