[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate

C16H20ClNO4 — CID 2355354

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H20ClNO4/c17-13-5-7-14(8-6-13)21-12-16(20)22-11-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-12H2
InChIKeyQPHAQOBPWSWNSW-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.66
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate

[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate (PubChem CID 2355354) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
PubChem CID2355354
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H20ClNO4/c17-13-5-7-14(8-6-13)21-12-16(20)22-11-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-12H2
InChIKeyQPHAQOBPWSWNSW-UHFFFAOYSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate (CID 2355354) is [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The InChIKey is QPHAQOBPWSWNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c17-13-5-7-14(8-6-13)21-12-16(20)22-11-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-12H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate has a molecular weight of 325.79 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 2355354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).