1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone

C20H22INO4 — CID 55388722

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)COc2ccc(I)cc2)c1
InChIInChI=1S/C20H22INO4/c1-24-16-9-10-19(25-2)17(12-16)18-4-3-11-22(18)20(23)13-26-15-7-5-14(21)6-8-15/h5-10,12,18H,3-4,11,13H2,1-2H3
InChIKeyLTMQCCAVMXCXPJ-UHFFFAOYSA-N
MW467.30 g/mol
LogP4.05
Rot. Bonds6

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone (PubChem CID 55388722) has the molecular formula C20H22INO4 and a molecular weight of 467.30 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
PubChem CID55388722
Molecular FormulaC20H22INO4
Molecular Weight467.30 g/mol
Exact Mass467.06
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)COc2ccc(I)cc2)c1
InChIInChI=1S/C20H22INO4/c1-24-16-9-10-19(25-2)17(12-16)18-4-3-11-22(18)20(23)13-26-15-7-5-14(21)6-8-15/h5-10,12,18H,3-4,11,13H2,1-2H3
InChIKeyLTMQCCAVMXCXPJ-UHFFFAOYSA-N
XLogP4.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9333293
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492463
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 9194213
methyl 3-bromo-4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 55562063
7-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 26817511
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847120
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847124

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone (CID 55388722) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone is COc1ccc(OC)c(C2CCCN2C(=O)COc2ccc(I)cc2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone?
The InChIKey is LTMQCCAVMXCXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO4/c1-24-16-9-10-19(25-2)17(12-16)18-4-3-11-22(18)20(23)13-26-15-7-5-14(21)6-8-15/h5-10,12,18H,3-4,11,13H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone has a molecular weight of 467.30 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone is sourced from PubChem (CID 55388722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).