2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde

C20H19Cl2NO3 — CID 20659814

IUPAC2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde
SMILESCOc1ccccc1C(=O)N1CCC(CC=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H19Cl2NO3/c1-26-18-5-3-2-4-15(18)19(25)23-10-8-20(13-23,9-11-24)14-6-7-16(21)17(22)12-14/h2-7,11-12H,8-10,13H2,1H3
InChIKeyWYHLBQZVAAOLGP-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.37
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde

2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 20659814) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID20659814
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde
SMILESCOc1ccccc1C(=O)N1CCC(CC=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H19Cl2NO3/c1-26-18-5-3-2-4-15(18)19(25)23-10-8-20(13-23,9-11-24)14-6-7-16(21)17(22)12-14/h2-7,11-12H,8-10,13H2,1H3
InChIKeyWYHLBQZVAAOLGP-UHFFFAOYSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate
CID 22866201
1-[2-[3-(3,4-dichlorophenyl)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 67562160
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19970104
[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride
CID 70136048
1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 124967904
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113076848
3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate
CID 86750912
(2-methoxyphenyl)-[4-(1-phenylcyclohexyl)piperazin-4-ium-1-yl]methanone
CID 7353310
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dichloro-2-methoxyphenyl)methanone;hydrochloride
CID 120806234

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde (CID 20659814) is 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde is COc1ccccc1C(=O)N1CCC(CC=O)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is WYHLBQZVAAOLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-26-18-5-3-2-4-15(18)19(25)23-10-8-20(13-23,9-11-24)14-6-7-16(21)17(22)12-14/h2-7,11-12H,8-10,13H2,1H3.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde?
2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 392.28 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 20659814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).