(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride

C27H24ClO2P — CID 86174143

IUPAC(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
SMILESCCOC(=O)c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H24O2P.ClH/c1-2-29-27(28)22-18-20-26(21-19-22)30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;/h3-21H,2H2,1H3;1H/q+1;/p-1
InChIKeyGYLWFBDQHQGWCY-UHFFFAOYSA-M
MW446.91 g/mol
LogP1.49
Rot. Bonds6

About (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride

(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride (PubChem CID 86174143) has the molecular formula C27H24ClO2P and a molecular weight of 446.91 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
PubChem CID86174143
Molecular FormulaC27H24ClO2P
Molecular Weight446.91 g/mol
Exact Mass446.12
IUPAC Name(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
SMILESCCOC(=O)c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H24O2P.ClH/c1-2-29-27(28)22-18-20-26(21-19-22)30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;/h3-21H,2H2,1H3;1H/q+1;/p-1
InChIKeyGYLWFBDQHQGWCY-UHFFFAOYSA-M
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl benzoate;sulfuryl dichloride
CID 159512060
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 4-[dimethyl(phenyl)silyl]benzoate
CID 86233969
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride?
The IUPAC name of (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride (CID 86174143) is (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride.
What is the SMILES notation for (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride?
The canonical SMILES for (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride is CCOC(=O)c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride?
The InChIKey is GYLWFBDQHQGWCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24O2P.ClH/c1-2-29-27(28)22-18-20-26(21-19-22)30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;/h3-21H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride?
(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride has a molecular weight of 446.91 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl)-triphenylphosphanium chloride is sourced from PubChem (CID 86174143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).