4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one

C18H18BrNO2 — CID 168505088

IUPAC4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H18BrNO2/c19-11-15-10-18(21)20(13-15)12-14-6-8-17(9-7-14)22-16-4-2-1-3-5-16/h1-9,15H,10-13H2
InChIKeyCQWNVTKOJWBSPC-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.22
Rot. Bonds5

About 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one

4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 168505088) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID168505088
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H18BrNO2/c19-11-15-10-18(21)20(13-15)12-14-6-8-17(9-7-14)22-16-4-2-1-3-5-16/h1-9,15H,10-13H2
InChIKeyCQWNVTKOJWBSPC-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
CID 87950783
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
1-[(4-bromo-3-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505063
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
CID 168504374
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
CID 154884210
[5-oxo-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673791
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
(4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 86587716

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one (CID 168505088) is 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one is O=C1CC(CBr)CN1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is CQWNVTKOJWBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c19-11-15-10-18(21)20(13-15)12-14-6-8-17(9-7-14)22-16-4-2-1-3-5-16/h1-9,15H,10-13H2.
What are the key properties of 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 360.25 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168505088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).