1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one

C20H20Cl3NO2 — CID 25145476

IUPAC1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl3NO2/c21-15-7-5-14(6-8-15)18-3-1-11-24(18)20(25)4-2-12-26-19-10-9-16(22)13-17(19)23/h5-10,13,18H,1-4,11-12H2
InChIKeySFPXPZLCMGUQBI-UHFFFAOYSA-N
MW412.74 g/mol
LogP6.17
Rot. Bonds6

About 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one

1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one (PubChem CID 25145476) has the molecular formula C20H20Cl3NO2 and a molecular weight of 412.74 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
PubChem CID25145476
Molecular FormulaC20H20Cl3NO2
Molecular Weight412.74 g/mol
Exact Mass411.06
IUPAC Name1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl3NO2/c21-15-7-5-14(6-8-15)18-3-1-11-24(18)20(25)4-2-12-26-19-10-9-16(22)13-17(19)23/h5-10,13,18H,1-4,11-12H2
InChIKeySFPXPZLCMGUQBI-UHFFFAOYSA-N
XLogP6.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one 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

2-(2,4-dichlorophenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 26663387
2-(2,4-dichlorophenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907672
(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
CID 86958310
2-(2,4-dichlorophenoxy)-1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]ethanone
CID 97127081
4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732685
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119721619
4-chloro-N-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]benzamide
CID 51318885

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one?
The IUPAC name of 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one (CID 25145476) is 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one is O=C(CCCOc1ccc(Cl)cc1Cl)N1CCCC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one?
The InChIKey is SFPXPZLCMGUQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3NO2/c21-15-7-5-14(6-8-15)18-3-1-11-24(18)20(25)4-2-12-26-19-10-9-16(22)13-17(19)23/h5-10,13,18H,1-4,11-12H2.
What are the key properties of 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one?
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one has a molecular weight of 412.74 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one is sourced from PubChem (CID 25145476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).