2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

C21H20Cl4N2O4 — CID 1232742

IUPAC2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H20Cl4N2O4/c22-14-2-4-18(16(24)10-14)30-12-20(28)26-6-1-7-27(9-8-26)21(29)13-31-19-5-3-15(23)11-17(19)25/h2-5,10-11H,1,6-9,12-13H2
InChIKeyAIXGNQFHVKZCMK-UHFFFAOYSA-N
MW506.21 g/mol
LogP4.82
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 1232742) has the molecular formula C21H20Cl4N2O4 and a molecular weight of 506.21 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID1232742
Molecular FormulaC21H20Cl4N2O4
Molecular Weight506.21 g/mol
Exact Mass504.02
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H20Cl4N2O4/c22-14-2-4-18(16(24)10-14)30-12-20(28)26-6-1-7-27(9-8-26)21(29)13-31-19-5-3-15(23)11-17(19)25/h2-5,10-11H,1,6-9,12-13H2
InChIKeyAIXGNQFHVKZCMK-UHFFFAOYSA-N
XLogP4.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.21
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750016
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108546866
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2,4-dichlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108536095
2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9228398

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 1232742) is 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AIXGNQFHVKZCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl4N2O4/c22-14-2-4-18(16(24)10-14)30-12-20(28)26-6-1-7-27(9-8-26)21(29)13-31-19-5-3-15(23)11-17(19)25/h2-5,10-11H,1,6-9,12-13H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 506.21 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 1232742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).