2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium

C22H28O4P+ — CID 22129484

IUPAC2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium
SMILESCC(C)CC(C[P+](=O)OCCc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H27O4P/c1-17(2)14-21(22(23)24)16-27(25)26-13-12-18-8-10-20(11-9-18)15-19-6-4-3-5-7-19/h3-11,17,21H,12-16H2,1-2H3/p+1
InChIKeyKDQPQWZXORORHA-UHFFFAOYSA-O
MW387.44 g/mol
LogP5.33
Rot. Bonds11

About 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium

2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium (PubChem CID 22129484) has the molecular formula C22H28O4P+ and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium.

Molecular Properties

Compound Name2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium
PubChem CID22129484
Molecular FormulaC22H28O4P+
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium
SMILESCC(C)CC(C[P+](=O)OCCc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H27O4P/c1-17(2)14-21(22(23)24)16-27(25)26-13-12-18-8-10-20(11-9-18)15-19-6-4-3-5-7-19/h3-11,17,21H,12-16H2,1-2H3/p+1
InChIKeyKDQPQWZXORORHA-UHFFFAOYSA-O
XLogP5.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium?
The IUPAC name of 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium (CID 22129484) is 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium.
What is the SMILES notation for 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium?
The canonical SMILES for 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium is CC(C)CC(C[P+](=O)OCCc1ccc(Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium?
The InChIKey is KDQPQWZXORORHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27O4P/c1-17(2)14-21(22(23)24)16-27(25)26-13-12-18-8-10-20(11-9-18)15-19-6-4-3-5-7-19/h3-11,17,21H,12-16H2,1-2H3/p+1.
What are the key properties of 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium?
2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium has a molecular weight of 387.44 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium is sourced from PubChem (CID 22129484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).