2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone

C21H20Cl2N2O5 — CID 42986304

IUPAC2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cccc(Cl)c1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H20Cl2N2O5/c22-14-4-3-7-17(20(14)23)29-13-19(26)24-8-10-25(11-9-24)21(27)18-12-28-15-5-1-2-6-16(15)30-18/h1-7,18H,8-13H2
InChIKeyDAIRIGBLMUBNSO-UHFFFAOYSA-N
MW451.31 g/mol
LogP2.88
Rot. Bonds4

About 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone

2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 42986304) has the molecular formula C21H20Cl2N2O5 and a molecular weight of 451.31 g/mol. Its IUPAC name is 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID42986304
Molecular FormulaC21H20Cl2N2O5
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cccc(Cl)c1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H20Cl2N2O5/c22-14-4-3-7-17(20(14)23)29-13-19(26)24-8-10-25(11-9-24)21(27)18-12-28-15-5-1-2-6-16(15)30-18/h1-7,18H,8-13H2
InChIKeyDAIRIGBLMUBNSO-UHFFFAOYSA-N
XLogP2.88
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26012125
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690
2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 42907001
6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 41057980
methyl 4-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoate
CID 55326116
methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55326037
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
[4-[5-(2,3-dichlorophenyl)furan-2-carbonyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42887896
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone (CID 42986304) is 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone is O=C(COc1cccc(Cl)c1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is DAIRIGBLMUBNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5/c22-14-4-3-7-17(20(14)23)29-13-19(26)24-8-10-25(11-9-24)21(27)18-12-28-15-5-1-2-6-16(15)30-18/h1-7,18H,8-13H2.
What are the key properties of 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 451.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42986304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).