2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

C20H19Cl2NO4 — CID 37021834

IUPAC2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19Cl2NO4/c21-15-5-4-14(11-16(15)22)27-12-20(24)23-7-1-2-17(23)13-3-6-18-19(10-13)26-9-8-25-18/h3-6,10-11,17H,1-2,7-9,12H2/t17-/m0/s1
InChIKeyBIZVYSKROBIGJV-KRWDZBQOSA-N
MW408.28 g/mol
LogP4.51
Rot. Bonds4

About 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (PubChem CID 37021834) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
PubChem CID37021834
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19Cl2NO4/c21-15-5-4-14(11-16(15)22)27-12-20(24)23-7-1-2-17(23)13-3-6-18-19(10-13)26-9-8-25-18/h3-6,10-11,17H,1-2,7-9,12H2/t17-/m0/s1
InChIKeyBIZVYSKROBIGJV-KRWDZBQOSA-N
XLogP4.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichlorophenoxy)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55311835
7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 40772831
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-chlorobenzoate
CID 55318850
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55306600
4-(4-bromophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butan-1-one
CID 41213888
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40918909
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210
2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 40987730
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (CID 37021834) is 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is O=C(COc1ccc(Cl)c(Cl)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is BIZVYSKROBIGJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c21-15-5-4-14(11-16(15)22)27-12-20(24)23-7-1-2-17(23)13-3-6-18-19(10-13)26-9-8-25-18/h3-6,10-11,17H,1-2,7-9,12H2/t17-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 408.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 37021834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).