(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium

C28H26O2P+ — CID 4073110

IUPAC(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
SMILESCCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H26O2P/c1-2-30-28(29)24-20-18-23(19-21-24)22-31(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1
InChIKeyYVMWCGFFCBFMCD-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.36
Rot. Bonds7

About (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium

(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium (PubChem CID 4073110) has the molecular formula C28H26O2P+ and a molecular weight of 425.49 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
PubChem CID4073110
Molecular FormulaC28H26O2P+
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
SMILESCCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H26O2P/c1-2-30-28(29)24-20-18-23(19-21-24)22-31(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1
InChIKeyYVMWCGFFCBFMCD-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.36
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

bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
CID 86174143
(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide
CID 86651846
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide
CID 45104023
ethyl benzoate;sulfuryl dichloride
CID 159512060
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
[4-[(E)-1,2-diphenyl-2-[4-(triphenylphosphaniumylmethyl)phenyl]ethenyl]phenyl]methyl-triphenylphosphanium
CID 90305713
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium (CID 4073110) is (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium is CCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium?
The InChIKey is YVMWCGFFCBFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2P/c1-2-30-28(29)24-20-18-23(19-21-24)22-31(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1.
What are the key properties of (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium?
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium has a molecular weight of 425.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 4073110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).