3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride

C18H16Cl4N2O2 — CID 87499459

IUPAC3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CC(CCOc2ccc(Cl)cn2)C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H16Cl4N2O2/c19-13-2-4-17(23-8-13)26-6-5-12-9-24(18(22)25)10-14(12)11-1-3-15(20)16(21)7-11/h1-4,7-8,12,14H,5-6,9-10H2
InChIKeyIUWXIRQTWHCKMI-UHFFFAOYSA-N
MW434.15 g/mol
LogP5.89
Rot. Bonds5

About 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride

3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride (PubChem CID 87499459) has the molecular formula C18H16Cl4N2O2 and a molecular weight of 434.15 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
PubChem CID87499459
Molecular FormulaC18H16Cl4N2O2
Molecular Weight434.15 g/mol
Exact Mass432.00
IUPAC Name3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CC(CCOc2ccc(Cl)cn2)C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H16Cl4N2O2/c19-13-2-4-17(23-8-13)26-6-5-12-9-24(18(22)25)10-14(12)11-1-3-15(20)16(21)7-11/h1-4,7-8,12,14H,5-6,9-10H2
InChIKeyIUWXIRQTWHCKMI-UHFFFAOYSA-N
XLogP5.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.15
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 68727342
6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67057957
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68727944
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728972
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341
2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87586681
[(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 67033431
[(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 68727312
3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 86628181
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride?
The IUPAC name of 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride (CID 87499459) is 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride?
The canonical SMILES for 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride is O=C(Cl)N1CC(CCOc2ccc(Cl)cn2)C(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride?
The InChIKey is IUWXIRQTWHCKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl4N2O2/c19-13-2-4-17(23-8-13)26-6-5-12-9-24(18(22)25)10-14(12)11-1-3-15(20)16(21)7-11/h1-4,7-8,12,14H,5-6,9-10H2.
What are the key properties of 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride?
3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride has a molecular weight of 434.15 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 87499459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).