ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate

C14H17Cl2NO3 — CID 66975842

IUPACethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate
SMILESCCOC(=O)C1NCCOCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-2-20-14(18)13-10(8-19-6-5-17-13)9-3-4-11(15)12(16)7-9/h3-4,7,10,13,17H,2,5-6,8H2,1H3
InChIKeyZGKLLTKZTBMLJA-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.63
Rot. Bonds3

About ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate

ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate (PubChem CID 66975842) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate
PubChem CID66975842
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Nameethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate
SMILESCCOC(=O)C1NCCOCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-2-20-14(18)13-10(8-19-6-5-17-13)9-3-4-11(15)12(16)7-9/h3-4,7,10,13,17H,2,5-6,8H2,1H3
InChIKeyZGKLLTKZTBMLJA-UHFFFAOYSA-N
XLogP2.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate?
The IUPAC name of ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate (CID 66975842) is ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate?
The canonical SMILES for ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate is CCOC(=O)C1NCCOCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate?
The InChIKey is ZGKLLTKZTBMLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-2-20-14(18)13-10(8-19-6-5-17-13)9-3-4-11(15)12(16)7-9/h3-4,7,10,13,17H,2,5-6,8H2,1H3.
What are the key properties of ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate?
ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate has a molecular weight of 318.20 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate is sourced from PubChem (CID 66975842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).