(4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride

C27H24ClO2P — CID 18001058

IUPAC(4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride
SMILESCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H24O2P.ClH/c1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKeyNKKAHXNONUTMEY-UHFFFAOYSA-M
MW446.91 g/mol
LogP1.97
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride

(4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride (PubChem CID 18001058) has the molecular formula C27H24ClO2P and a molecular weight of 446.91 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride
PubChem CID18001058
Molecular FormulaC27H24ClO2P
Molecular Weight446.91 g/mol
Exact Mass446.12
IUPAC Name(4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride
SMILESCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H24O2P.ClH/c1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKeyNKKAHXNONUTMEY-UHFFFAOYSA-M
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride?
The IUPAC name of (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride (CID 18001058) is (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride is COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride?
The InChIKey is NKKAHXNONUTMEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24O2P.ClH/c1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride?
(4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride has a molecular weight of 446.91 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl-triphenylphosphanium chloride is sourced from PubChem (CID 18001058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).