[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone

C21H24ClNO2 — CID 18354764

IUPAC[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc(-c2ccc(OCCCCl)cc2)cc1
InChIInChI=1S/C21H24ClNO2/c1-16-4-2-14-23(16)21(24)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25-15-3-13-22/h5-12,16H,2-4,13-15H2,1H3
InChIKeyFLIXWDQOQGNKQO-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.99
Rot. Bonds6

About [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone

[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 18354764) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID18354764
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc(-c2ccc(OCCCCl)cc2)cc1
InChIInChI=1S/C21H24ClNO2/c1-16-4-2-14-23(16)21(24)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25-15-3-13-22/h5-12,16H,2-4,13-15H2,1H3
InChIKeyFLIXWDQOQGNKQO-UHFFFAOYSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone 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

[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
[4-[(4-methoxyphenoxy)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 122195788
N-methyl-2-[4-[3-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]phenoxy]acetamide
CID 126430068
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 87177676
(4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7289199
4-[4-(3-chloropropoxy)phenyl]-N-propan-2-ylbenzamide
CID 18354763
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone (CID 18354764) is [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCCl)cc2)cc1.
What is the InChIKey of [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is FLIXWDQOQGNKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-16-4-2-14-23(16)21(24)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25-15-3-13-22/h5-12,16H,2-4,13-15H2,1H3.
What are the key properties of [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone?
[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 357.88 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 18354764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).