(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium

C28H27ClOP+ — CID 86735157

IUPAC(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
SMILESCOc1cc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1C
InChIInChI=1S/C28H27ClOP/c1-21-19-27(30-3)22(2)28(29)26(21)20-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19H,20H2,1-3H3/q+1
InChIKeyQNACMUINPRDHBI-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.46
Rot. Bonds6

About (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium

(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium (PubChem CID 86735157) has the molecular formula C28H27ClOP+ and a molecular weight of 445.95 g/mol. Its IUPAC name is (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
PubChem CID86735157
Molecular FormulaC28H27ClOP+
Molecular Weight445.95 g/mol
Exact Mass445.15
IUPAC Name(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
SMILESCOc1cc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1C
InChIInChI=1S/C28H27ClOP/c1-21-19-27(30-3)22(2)28(29)26(21)20-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19H,20H2,1-3H3/q+1
InChIKeyQNACMUINPRDHBI-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.46
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

3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane
CID 88737504
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium
CID 87899067
(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
CID 88763718
triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
CID 86735910
(2,6-dichloro-4-methoxyphenyl)methyl-triphenylphosphanium chloride
CID 86735150
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
(2-amino-6-methoxyphenyl)methyl-triphenylphosphanium
CID 10227540
(3-chloro-5-methyl-2-oxo-1H-pyridin-4-yl)methyl-triphenylphosphanium
CID 178117635
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
CID 139062047
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium (CID 86735157) is (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium is COc1cc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1C.
What is the InChIKey of (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium?
The InChIKey is QNACMUINPRDHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClOP/c1-21-19-27(30-3)22(2)28(29)26(21)20-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19H,20H2,1-3H3/q+1.
What are the key properties of (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium?
(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium has a molecular weight of 445.95 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 86735157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).