2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane

C21H25Cl2NO3 — CID 11338828

IUPAC2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane
SMILESCCOc1cc(Cl)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIInChI=1S/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3
InChIKeyUQZRGJCMXCCCFJ-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.06
Rot. Bonds7

About 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane

2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane (PubChem CID 11338828) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane
PubChem CID11338828
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Name2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane
SMILESCCOc1cc(Cl)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIInChI=1S/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3
InChIKeyUQZRGJCMXCCCFJ-UHFFFAOYSA-N
XLogP5.06
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane?
The IUPAC name of 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane (CID 11338828) is 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane.
What is the SMILES notation for 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane?
The canonical SMILES for 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane is CCOc1cc(Cl)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1.
What is the InChIKey of 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane?
The InChIKey is UQZRGJCMXCCCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3.
What are the key properties of 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane?
2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane has a molecular weight of 410.34 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-ethoxyphenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane is sourced from PubChem (CID 11338828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).