[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

C31H31BrNO3P — CID 170340198

IUPAC[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESCOc1ccc(CN2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c(OC)c1.[Br-]
InChIInChI=1S/C31H31NO3P.BrH/c1-34-25-19-18-24(29(22-25)35-2)23-32-21-20-30(31(32)33)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;/h3-19,22,30H,20-21,23H2,1-2H3;1H/q+1;/p-1
InChIKeyFASWYUSVRAVAKN-UHFFFAOYSA-M
MW576.47 g/mol
LogP1.80
Rot. Bonds8

About [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 170340198) has the molecular formula C31H31BrNO3P and a molecular weight of 576.47 g/mol. Its IUPAC name is [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID170340198
Molecular FormulaC31H31BrNO3P
Molecular Weight576.47 g/mol
Exact Mass575.12
IUPAC Name[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESCOc1ccc(CN2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c(OC)c1.[Br-]
InChIInChI=1S/C31H31NO3P.BrH/c1-34-25-19-18-24(29(22-25)35-2)23-32-21-20-30(31(32)33)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;/h3-19,22,30H,20-21,23H2,1-2H3;1H/q+1;/p-1
InChIKeyFASWYUSVRAVAKN-UHFFFAOYSA-M
XLogP1.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763
2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal
CID 22976955
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692
[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium
CID 87795390
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 101255253
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (CID 170340198) is [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is COc1ccc(CN2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c(OC)c1.[Br-].
What is the InChIKey of [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is FASWYUSVRAVAKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31NO3P.BrH/c1-34-25-19-18-24(29(22-25)35-2)23-32-21-20-30(31(32)33)36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;/h3-19,22,30H,20-21,23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 576.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 170340198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).