(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium

C21H20O2P+ — CID 19831324

IUPAC(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
SMILESCOC(=O)c1ccc([P+](C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20O2P/c1-23-21(22)17-13-15-20(16-14-17)24(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/q+1
InChIKeyARXKFNIEHWCRMQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.40
Rot. Bonds4

About (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium

(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium (PubChem CID 19831324) has the molecular formula C21H20O2P+ and a molecular weight of 335.36 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
PubChem CID19831324
Molecular FormulaC21H20O2P+
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
SMILESCOC(=O)c1ccc([P+](C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20O2P/c1-23-21(22)17-13-15-20(16-14-17)24(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/q+1
InChIKeyARXKFNIEHWCRMQ-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.40
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

(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate;2-methylpropan-1-ol
CID 69407319
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
anisole;methyl 4-methoxybenzoate
CID 158093995
hexafluoroarsenic(1-);(4-methoxycarbonylphenoxy)-triphenylphosphanium
CID 20503509
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
methyl benzoate azide
CID 161139797

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium?
The IUPAC name of (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium (CID 19831324) is (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium.
What is the SMILES notation for (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium?
The canonical SMILES for (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium is COC(=O)c1ccc([P+](C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium?
The InChIKey is ARXKFNIEHWCRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2P/c1-23-21(22)17-13-15-20(16-14-17)24(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/q+1.
What are the key properties of (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium?
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium has a molecular weight of 335.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)-methyl-diphenylphosphanium is sourced from PubChem (CID 19831324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).