(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium

C28H28OP+ — CID 87697377

IUPAC(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
SMILESCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C28H28OP/c1-22-23(2)28(29-3)20-19-24(22)21-30(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20H,21H2,1-3H3/q+1
InChIKeyHDRLIBOZXYVDCT-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.81
Rot. Bonds6

About (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium

(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium (PubChem CID 87697377) has the molecular formula C28H28OP+ and a molecular weight of 411.51 g/mol. Its IUPAC name is (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
PubChem CID87697377
Molecular FormulaC28H28OP+
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
SMILESCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C28H28OP/c1-22-23(2)28(29-3)20-19-24(22)21-30(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20H,21H2,1-3H3/q+1
InChIKeyHDRLIBOZXYVDCT-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.81
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-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
CID 139062047
2-[(4-methoxy-2,3-dimethylphenyl)methyl]propanedioic acid
CID 170895399
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
CID 86735157
(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium
CID 87899067
(2-methylphenyl)methyl-triphenylphosphanium iodide
CID 169490817
(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium
CID 51056134
(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
CID 88763718
benzyl-diphenyl-(2,3,4-trimethoxyphenyl)phosphanium
CID 140705355

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium (CID 87697377) is (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium is COc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1C.
What is the InChIKey of (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium?
The InChIKey is HDRLIBOZXYVDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28OP/c1-22-23(2)28(29-3)20-19-24(22)21-30(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20H,21H2,1-3H3/q+1.
What are the key properties of (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium?
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium has a molecular weight of 411.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 87697377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).