4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one

C13H13Cl2NO3 — CID 112738938

IUPAC4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one
SMILESO=C(CN1CCOCCC1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO3/c14-9-1-2-10(11(15)7-9)12(17)8-16-4-6-19-5-3-13(16)18/h1-2,7H,3-6,8H2
InChIKeyDJTJYPLRXSBRDE-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.42
Rot. Bonds3

About 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one

4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one (PubChem CID 112738938) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one
PubChem CID112738938
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one
SMILESO=C(CN1CCOCCC1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO3/c14-9-1-2-10(11(15)7-9)12(17)8-16-4-6-19-5-3-13(16)18/h1-2,7H,3-6,8H2
InChIKeyDJTJYPLRXSBRDE-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018810
1-[2-(2-chlorophenyl)-2-oxoethyl]azepan-2-one
CID 62024083
2-(2,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3007422
1-(2,4-dichlorobenzoyl)pyrrolidin-2-one
CID 15614171
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62024728
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 23099156
4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63606819
1-(2,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;hydrochloride
CID 45052844
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
2,4-dichloro-N-(2-morpholin-4-ylethyl)-N-phenylbenzamide
CID 99181718
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]piperidin-4-one
CID 62053397
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-4-ethylpiperazine-2,5-dione
CID 79936015

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one (CID 112738938) is 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one is O=C(CN1CCOCCC1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one?
The InChIKey is DJTJYPLRXSBRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-9-1-2-10(11(15)7-9)12(17)8-16-4-6-19-5-3-13(16)18/h1-2,7H,3-6,8H2.
What are the key properties of 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one?
4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one has a molecular weight of 302.16 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 112738938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).