[1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

C29H27BrNO2P — CID 10768602

IUPAC[1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESCOc1cccc(N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1.[Br-]
InChIInChI=1S/C29H27NO2P.BrH/c1-32-24-13-11-12-23(22-24)30-21-20-28(29(30)31)33(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;/h2-19,22,28H,20-21H2,1H3;1H/q+1;/p-1
InChIKeyIBOGXHKFHSDNKS-UHFFFAOYSA-M
MW532.42 g/mol
LogP1.80
Rot. Bonds6

About [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

[1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 10768602) has the molecular formula C29H27BrNO2P and a molecular weight of 532.42 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID10768602
Molecular FormulaC29H27BrNO2P
Molecular Weight532.42 g/mol
Exact Mass531.10
IUPAC Name[1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESCOc1cccc(N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1.[Br-]
InChIInChI=1S/C29H27NO2P.BrH/c1-32-24-13-11-12-23(22-24)30-21-20-28(29(30)31)33(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;/h2-19,22,28H,20-21H2,1H3;1H/q+1;/p-1
InChIKeyIBOGXHKFHSDNKS-UHFFFAOYSA-M
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (CID 10768602) is [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is COc1cccc(N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1.[Br-].
What is the InChIKey of [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is IBOGXHKFHSDNKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27NO2P.BrH/c1-32-24-13-11-12-23(22-24)30-21-20-28(29(30)31)33(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;/h2-19,22,28H,20-21H2,1H3;1H/q+1;/p-1.
What are the key properties of [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
[1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 532.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 10768602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).