[2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide

C37H31BrNO4P — CID 10842116

IUPAC[2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide
SMILESCN1C(=O)C(Cc2ccccc2)(OC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21.[Br-]
InChIInChI=1S/C37H31NO4P.BrH/c1-38-33-25-15-14-24-32(33)35(40)37(36(38)41,26-28-16-6-2-7-17-28)42-34(39)27-43(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31;/h2-25H,26-27H2,1H3;1H/q+1;/p-1
InChIKeyYDWHOZNJKHLXQP-UHFFFAOYSA-M
MW664.54 g/mol
LogP2.37
Rot. Bonds8

About [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide

[2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide (PubChem CID 10842116) has the molecular formula C37H31BrNO4P and a molecular weight of 664.54 g/mol. Its IUPAC name is [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide
PubChem CID10842116
Molecular FormulaC37H31BrNO4P
Molecular Weight664.54 g/mol
Exact Mass663.12
IUPAC Name[2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide
SMILESCN1C(=O)C(Cc2ccccc2)(OC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21.[Br-]
InChIInChI=1S/C37H31NO4P.BrH/c1-38-33-25-15-14-24-32(33)35(40)37(36(38)41,26-28-16-6-2-7-17-28)42-34(39)27-43(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31;/h2-25H,26-27H2,1H3;1H/q+1;/p-1
InChIKeyYDWHOZNJKHLXQP-UHFFFAOYSA-M
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.54
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide?
The IUPAC name of [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide (CID 10842116) is [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide.
What is the SMILES notation for [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide?
The canonical SMILES for [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide is CN1C(=O)C(Cc2ccccc2)(OC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc21.[Br-].
What is the InChIKey of [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide?
The InChIKey is YDWHOZNJKHLXQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H31NO4P.BrH/c1-38-33-25-15-14-24-32(33)35(40)37(36(38)41,26-28-16-6-2-7-17-28)42-34(39)27-43(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31;/h2-25H,26-27H2,1H3;1H/q+1;/p-1.
What are the key properties of [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide?
[2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide has a molecular weight of 664.54 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzyl-1-methyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium bromide is sourced from PubChem (CID 10842116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).