2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C20H21Cl2NO4 — CID 78846443

IUPAC2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)COc2cc(Cl)cc(Cl)c2)cc1OC
InChIInChI=1S/C20H21Cl2NO4/c1-25-18-6-5-13(8-19(18)26-2)17-4-3-7-23(17)20(24)12-27-16-10-14(21)9-15(22)11-16/h5-6,8-11,17H,3-4,7,12H2,1-2H3
InChIKeyULJLOANUPTXYJS-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.75
Rot. Bonds6

About 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 78846443) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID78846443
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)COc2cc(Cl)cc(Cl)c2)cc1OC
InChIInChI=1S/C20H21Cl2NO4/c1-25-18-6-5-13(8-19(18)26-2)17-4-3-7-23(17)20(24)12-27-16-10-14(21)9-15(22)11-16/h5-6,8-11,17H,3-4,7,12H2,1-2H3
InChIKeyULJLOANUPTXYJS-UHFFFAOYSA-N
XLogP4.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 78846443) is 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)COc2cc(Cl)cc(Cl)c2)cc1OC.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ULJLOANUPTXYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-25-18-6-5-13(8-19(18)26-2)17-4-3-7-23(17)20(24)12-27-16-10-14(21)9-15(22)11-16/h5-6,8-11,17H,3-4,7,12H2,1-2H3.
What are the key properties of 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 410.30 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 78846443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).