2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium

C29H33NO5P+ — CID 70126100

IUPAC2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium
SMILESCC(C)CC(C[P+](=O)OCCc1ccc(NC(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H32NO5P/c1-22(2)19-26(29(32)34-20-24-9-5-3-6-10-24)21-36(33)35-18-17-23-13-15-27(16-14-23)30-28(31)25-11-7-4-8-12-25/h3-16,22,26H,17-21H2,1-2H3/p+1
InChIKeyIJYVYBVDVGZFOF-UHFFFAOYSA-O
MW506.56 g/mol
LogP6.65
Rot. Bonds13

About 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium

2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium (PubChem CID 70126100) has the molecular formula C29H33NO5P+ and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium.

Molecular Properties

Compound Name2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium
PubChem CID70126100
Molecular FormulaC29H33NO5P+
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium
SMILESCC(C)CC(C[P+](=O)OCCc1ccc(NC(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H32NO5P/c1-22(2)19-26(29(32)34-20-24-9-5-3-6-10-24)21-36(33)35-18-17-23-13-15-27(16-14-23)30-28(31)25-11-7-4-8-12-25/h3-16,22,26H,17-21H2,1-2H3/p+1
InChIKeyIJYVYBVDVGZFOF-UHFFFAOYSA-O
XLogP6.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium?
The IUPAC name of 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium (CID 70126100) is 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium.
What is the SMILES notation for 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium?
The canonical SMILES for 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium is CC(C)CC(C[P+](=O)OCCc1ccc(NC(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium?
The InChIKey is IJYVYBVDVGZFOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32NO5P/c1-22(2)19-26(29(32)34-20-24-9-5-3-6-10-24)21-36(33)35-18-17-23-13-15-27(16-14-23)30-28(31)25-11-7-4-8-12-25/h3-16,22,26H,17-21H2,1-2H3/p+1.
What are the key properties of 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium?
2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium has a molecular weight of 506.56 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium is sourced from PubChem (CID 70126100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).