benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium

C27H24O3P+ — CID 22376767

IUPACbenzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
SMILESCOC(=O)c1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1
InChIInChI=1S/C27H23O3P/c1-30-27(29)22-17-18-26(25(28)19-22)31(23-13-7-3-8-14-23,24-15-9-4-10-16-24)20-21-11-5-2-6-12-21/h2-19H,20H2,1H3/p+1
InChIKeyGPFHCODIAXZCQI-UHFFFAOYSA-O
MW427.46 g/mol
LogP4.67
Rot. Bonds6

About benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium

benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium (PubChem CID 22376767) has the molecular formula C27H24O3P+ and a molecular weight of 427.46 g/mol. Its IUPAC name is benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium.

Molecular Properties

Compound Namebenzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
PubChem CID22376767
Molecular FormulaC27H24O3P+
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Namebenzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
SMILESCOC(=O)c1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1
InChIInChI=1S/C27H23O3P/c1-30-27(29)22-17-18-26(25(28)19-22)31(23-13-7-3-8-14-23,24-15-9-4-10-16-24)20-21-11-5-2-6-12-21/h2-19H,20H2,1H3/p+1
InChIKeyGPFHCODIAXZCQI-UHFFFAOYSA-O
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
CID 165028845
[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
CID 56935297
[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium
CID 130412943
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
benzyl-diphenyl-(2-phenylmethoxycarbonylphenyl)phosphanium
CID 101247820
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium?
The IUPAC name of benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium (CID 22376767) is benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium.
What is the SMILES notation for benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium?
The canonical SMILES for benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium is COC(=O)c1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1.
What is the InChIKey of benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium?
The InChIKey is GPFHCODIAXZCQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23O3P/c1-30-27(29)22-17-18-26(25(28)19-22)31(23-13-7-3-8-14-23,24-15-9-4-10-16-24)20-21-11-5-2-6-12-21/h2-19H,20H2,1H3/p+1.
What are the key properties of benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium?
benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium has a molecular weight of 427.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium is sourced from PubChem (CID 22376767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).