4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane

C20H23ClN2O5 — CID 11407122

IUPAC4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane
SMILESCOc1ccc([N+](=O)[O-])cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIInChI=1S/C20H23ClN2O5/c1-26-19-8-7-17(23(24)25)11-20(19)28-14-18-13-22(9-2-10-27-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3
InChIKeyXZWVZRGOXWGGDV-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.93
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane

4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane (PubChem CID 11407122) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane
PubChem CID11407122
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane
SMILESCOc1ccc([N+](=O)[O-])cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIInChI=1S/C20H23ClN2O5/c1-26-19-8-7-17(23(24)25)11-20(19)28-14-18-13-22(9-2-10-27-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3
InChIKeyXZWVZRGOXWGGDV-UHFFFAOYSA-N
XLogP3.93
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane (CID 11407122) is 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane is COc1ccc([N+](=O)[O-])cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane?
The InChIKey is XZWVZRGOXWGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-26-19-8-7-17(23(24)25)11-20(19)28-14-18-13-22(9-2-10-27-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane?
4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane has a molecular weight of 406.87 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[(2-methoxy-5-nitrophenoxy)methyl]-1,4-oxazepane is sourced from PubChem (CID 11407122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).